Update comment parser for autogen trees #2787

sevyharris · 2025-04-24T13:51:42Z

Motivation or Problem:

This is step 1 for merging uncertainty tool into main

The extract_source_from_comments() function was never updated for the autogenerated kinetics trees. This update is required to get the uncertainty tool working again for regular gas-phase RMG mechanisms.

Description of Changes

I updated the Disproportionation family in the test database (copied from RMG-database 17cd80b2583ee94158c7585ccf392ceedc9dc020) so we'd have a real autogenerated tree to play with.
I updated the H_Abstraction family in the test database (also 17cd80b2) so there would be a hand-made tree with a complicated enough structure to generate all cases of kinetic family source comments.
I updated the kineticsTest to support the new families in the test database
I added code to parse the kinetics comments from the new autogenerated trees, and I also updated some of the existing parsing code to rely more on regex instead of tokens/splitting lines because it's more robust if the order gets switched around or more information gets added to the comments. I also updated the reconstruct_kinetics_from_source() function in RMG-Py/rmgpy/data/kinetics/database.py to handle ArrheniusBM rules.
I added more unit tests for the kinetics comment parsing code to exercise the autogenerated tree comments
I updated the uncertainty tool test to use the new values in the parsing_data chemkin file.
I updated the isotopesTest to use appropriate templates for the new H_Abstraction family in the test database.

Testing

I added unit tests for the new type of kinetics comment.

I have run round-trip kinetics estimation for several example mechanisms (hundreds of reactions) and this works fine (see example script posted as a comment below for your own testing purposes).

Reviewer Tips

See if you can find/think of any examples of kinetics comments that don't match the formats given in the parsing data example chemkin file.

I'll consider surface mechanisms and the liquid reactor example, but my priority is just restoring this functionality to the gas-phase.

github-actions · 2025-04-29T22:53:22Z

Regression Testing Results

WARNING:root:Initial mole fractions do not sum to one; normalizing.
WARNING:root:Initial mole fractions do not sum to one; normalizing.
WARNING:root:Initial mole fractions do not sum to one; normalizing.
⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:08
Current: Execution time (DD:HH:MM:SS): 00:00:01:08
Reference: Memory used: 2737.21 MB
Current: Memory used: 2744.11 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Passed Edge Comparison ✅

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:22
Current: Execution time (DD:HH:MM:SS): 00:00:02:29
Reference: Memory used: 2859.83 MB
Current: Memory used: 2862.87 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1593 reactions.
Test model has 1593 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCCC[CH]OO(96) <=> C[CH]CCCOO(48) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: C[CH]CCCOO(48) <=> [OH](22) + CCCCC=O(45) origin: intra_H_migration

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:28
Current: Execution time (DD:HH:MM:SS): 00:00:01:30
Reference: Memory used: 2859.18 MB
Current: Memory used: 2859.35 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species.
Test model has 41 species. ✅
Original model has 359 reactions.
Test model has 360 reactions. ❌
The tested model has 1 reactions that the original model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 981 reactions.
Test model has 983 reactions. ❌
The tested model has 2 reactions that the original model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction
rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:28
Current: Execution time (DD:HH:MM:SS): 00:00:02:30
Reference: Memory used: 2727.80 MB
Current: Memory used: 2733.83 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:56
Reference: Memory used: 2831.81 MB
Current: Memory used: 2824.43 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:38
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 2896.86 MB
Current: Memory used: 2896.13 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:23
Current: Execution time (DD:HH:MM:SS): 00:00:02:27
Reference: Memory used: 3466.69 MB
Current: Memory used: 3449.44 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:06:11
Current: Execution time (DD:HH:MM:SS): 00:00:06:21
Reference: Memory used: 3466.04 MB
Current: Memory used: 3445.19 MB

RMS_CSTR_liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 202 reactions.
Test model has 202 reactions. ✅

RMS_CSTR_liquid_oxidation Passed Edge Comparison ✅

Original model has 248 species.
Test model has 248 species. ✅
Original model has 2057 reactions.
Test model has 2057 reactions. ✅

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:41
Current: Execution time (DD:HH:MM:SS): 00:00:00:42
Reference: Memory used: 2657.92 MB
Current: Memory used: 2660.88 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:04
Current: Execution time (DD:HH:MM:SS): 00:00:03:08
Reference: Memory used: 3608.47 MB
Current: Memory used: 3592.14 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:46
Current: Execution time (DD:HH:MM:SS): 00:00:00:45
Reference: Memory used: 2834.41 MB
Current: Memory used: 2838.94 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

sevyharris · 2025-05-07T17:31:56Z

Round-trip Kinetics Testing Script

This script takes a chemkin file and checks to see if you can extract the source from the comments, reconstruct the kinetics using the source, and get the same result.

import rmgpy.chemkin

# pick an annotated chemkin file to analyze
chemkin_file = '/home/moon/uncertainty_estimator/uncertainty_tool_dev/ethane_limit_families/chemkin/chem_annotated.inp'
dict_file = '/home/moon/uncertainty_estimator/uncertainty_tool_dev/ethane_limit_families/chemkin/species_dictionary.txt'
species_list, reaction_list = rmgpy.chemkin.load_chemkin_file(chemkin_file, dict_file)

# Load the database, making sure it matches the settings in the RMG input file used to make the mechanism
database = rmgpy.data.rmg.RMGDatabase()
database.load(
    path = rmgpy.settings['database.directory'],
    thermo_libraries = ['primaryThermoLibrary', 'BurkeH2O2'],
    transport_libraries = [],
    reaction_libraries = ['BurkeH2O2inN2'],
    seed_mechanisms = [],
    kinetics_families = [
        'Disproportionation',
        'H_Abstraction',
        'intra_H_migration',
        'R_Recombination',
        'Intra_Disproportionation',
    ],
    kinetics_depositories = ['training'],
    depository = False,
)
for family in database.kinetics.families:
    if not database.kinetics.families[family].auto_generated:
        database.kinetics.families[family].add_rules_from_training(thermo_database=database.thermo)
        database.kinetics.families[family].fill_rules_by_averaging_up(verbose=True)

# Extract all the kinetics sources
sources = []
for i in range(len(reaction_list)):
    sources.append(database.kinetics.extract_source_from_comments(reaction_list[i]))

# Check if you get the same reaction rates by reconstructing the kinetics from the source
for i in range(len(reaction_list)):
    kinetics = database.kinetics.reconstruct_kinetics_from_source(reaction_list[i], sources[i])
    # might have to fix barrier height depending on when your example was generated
    # kinetics = database.kinetics.reconstruct_kinetics_from_source(reaction_list[i], sources[i], fix_barrier_height=True)

#     print(i, kinetics)
    assert kinetics.is_similar_to(reaction_list[i].kinetics), i
print('All kinetics match!')

github-actions · 2025-05-07T20:01:24Z

Regression Testing Results

WARNING:root:Initial mole fractions do not sum to one; normalizing.
WARNING:root:Initial mole fractions do not sum to one; normalizing.
WARNING:root:Initial mole fractions do not sum to one; normalizing.
⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:08
Current: Execution time (DD:HH:MM:SS): 00:00:01:09
Reference: Memory used: 2739.27 MB
Current: Memory used: 2755.78 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C=CC1C=CC2=CC1C=C2
tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments:
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:23
Current: Execution time (DD:HH:MM:SS): 00:00:02:23
Reference: Memory used: 2856.82 MB
Current: Memory used: 2864.20 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1593 reactions.
Test model has 1590 reactions. ❌
The original model has 5 reactions that the tested model does not have. ❌
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(123) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(105) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination
The tested model has 2 reactions that the original model does not have. ❌
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:27
Current: Execution time (DD:HH:MM:SS): 00:00:01:28
Reference: Memory used: 2857.38 MB
Current: Memory used: 2874.07 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)

Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82
k(T):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:30
Current: Execution time (DD:HH:MM:SS): 00:00:02:30
Reference: Memory used: 2719.97 MB
Current: Memory used: 2724.91 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:56
Reference: Memory used: 2823.86 MB
Current: Memory used: 2833.18 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 2898.47 MB
Current: Memory used: 2924.71 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:25
Current: Execution time (DD:HH:MM:SS): 00:00:02:28
Reference: Memory used: 3470.82 MB
Current: Memory used: 3469.42 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:06:16
Current: Execution time (DD:HH:MM:SS): 00:00:06:21
Reference: Memory used: 3447.92 MB
Current: Memory used: 3456.94 MB

RMS_CSTR_liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 202 reactions.
Test model has 202 reactions. ✅

RMS_CSTR_liquid_oxidation Passed Edge Comparison ✅

Original model has 248 species.
Test model has 248 species. ✅
Original model has 2057 reactions.
Test model has 2057 reactions. ✅

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:42
Current: Execution time (DD:HH:MM:SS): 00:00:00:42
Reference: Memory used: 2650.30 MB
Current: Memory used: 2656.19 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:05
Current: Execution time (DD:HH:MM:SS): 00:00:03:12
Reference: Memory used: 3594.04 MB
Current: Memory used: 3610.12 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:45
Current: Execution time (DD:HH:MM:SS): 00:00:00:45
Reference: Memory used: 2834.80 MB
Current: Memory used: 2844.52 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

Copilot

Pull Request Overview

This PR enhances comment parsing for autogenerated kinetics trees to restore the uncertainty tool’s functionality, updates tests and test databases to cover new families, and adds support for ArrheniusBM rules.

Updated uncertainty and isotope tool tests to include new Disproportionation and H_Abstraction cases.
Switched comment parsing to regex-based patterns in extract_source_from_comments, including handling of multiline/wrapped autogen nodes.
Extended reconstruct_kinetics_from_source to recognize and rebuild ArrheniusBM kinetics with degeneracy scaling.

Reviewed Changes

Copilot reviewed 15 out of 15 changed files in this pull request and generated 2 comments.

Show a summary per file

File	Description
test/rmgpy/tools/uncertaintyTest.py	Adjusted expected sets and arrays for new rate-rule families and PDep indices
test/rmgpy/tools/isotopesTest.py	Updated template labels for H_Abstraction isotope reaction tests
rmgpy/data/kinetics/family.py	Improved comment regexes to extract training indices, degeneracy, and autogen nodes
rmgpy/data/kinetics/database.py	Added support for reconstructing ArrheniusBM kinetics and applying degeneracy
test/rmgpy/test_data/parsing_data/chem_annotated.inp	Added new species and annotated kinetics entries to exercise autogenerated-tree parsing

Comments suppressed due to low confidence (1)

test/rmgpy/tools/uncertaintyTest.py:142

The variable name is misspelled (Dispoportionation); rename it to Disproportionation_rr_expected to match the family name.

Dispoportionation_rr_expected = {

rmgpy/data/kinetics/family.py

sevyharris · 2025-05-22T15:43:22Z

Here's a Jupyter notebook that goes through some examples of different kinetics in a chemkin file and explains how each estimate was generated based on the comment.
uncertainty_source_explainer.zip

github-actions · 2025-05-22T16:00:06Z

Regression Testing Results

WARNING:root:Initial mole fractions do not sum to one; normalizing.
WARNING:root:Initial mole fractions do not sum to one; normalizing.
WARNING:root:Initial mole fractions do not sum to one; normalizing.
⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:08
Current: Execution time (DD:HH:MM:SS): 00:00:01:09
Reference: Memory used: 2742.68 MB
Current: Memory used: 2755.65 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C=CC1C=CC2=CC1C=C2
tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments:
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:24
Current: Execution time (DD:HH:MM:SS): 00:00:02:22
Reference: Memory used: 2854.04 MB
Current: Memory used: 2865.12 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1590 reactions.
Test model has 1593 reactions. ❌
The tested model has 3 reactions that the original model does not have. ❌
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(123) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(101) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:27
Current: Execution time (DD:HH:MM:SS): 00:00:01:29
Reference: Memory used: 2860.04 MB
Current: Memory used: 2864.52 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 359 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 981 reactions. ❌

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)
The original model has 2 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction
rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:31
Current: Execution time (DD:HH:MM:SS): 00:00:02:31
Reference: Memory used: 2722.55 MB
Current: Memory used: 2721.15 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:57
Current: Execution time (DD:HH:MM:SS): 00:00:00:56
Reference: Memory used: 2821.34 MB
Current: Memory used: 2827.38 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 2919.61 MB
Current: Memory used: 2895.07 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:27
Current: Execution time (DD:HH:MM:SS): 00:00:02:25
Reference: Memory used: 3444.99 MB
Current: Memory used: 3444.45 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:06:26
Current: Execution time (DD:HH:MM:SS): 00:00:06:22
Reference: Memory used: 3446.85 MB
Current: Memory used: 3459.08 MB

RMS_CSTR_liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 202 reactions.
Test model has 202 reactions. ✅

RMS_CSTR_liquid_oxidation Passed Edge Comparison ✅

Original model has 248 species.
Test model has 248 species. ✅
Original model has 2057 reactions.
Test model has 2057 reactions. ✅

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:43
Current: Execution time (DD:HH:MM:SS): 00:00:00:42
Reference: Memory used: 2651.26 MB
Current: Memory used: 2653.19 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:14
Current: Execution time (DD:HH:MM:SS): 00:00:03:07
Reference: Memory used: 3618.39 MB
Current: Memory used: 3603.53 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:47
Current: Execution time (DD:HH:MM:SS): 00:00:00:45
Reference: Memory used: 2827.06 MB
Current: Memory used: 2834.51 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

Right now R Recombination is the only autogenerated tree in the test database and it only has a single group. This commit copies the latest autogenerate Disproportionation 17cd80b2583ee94158c7585ccf392ceedc9dc020 so that we can add tests that make use of the new trees

We need at least one hand-built kinetics tree with a complicated enough structure to generate all of the different kinetics source case scenarios: falling up the tree to where there is data, falling up the tree on multiple subtrees and averaging the resulting templates, using a template that only has data averaged from other nodes, and using a node with data matched to that specific template. It's hard to cover all these bases with a truncated tree so I think this justifies the extra storage and load time in the test database.

github-actions · 2025-06-02T04:47:58Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:07
Current: Execution time (DD:HH:MM:SS): 00:00:00:50
Reference: Memory used: 2756.31 MB
Current: Memory used: 2112.69 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
164.90	80.93	22.21	28.97	35.25	40.69	48.70	53.97	64.36
129.39	79.85	22.98	30.09	36.61	42.21	50.22	55.39	65.95

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene)

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-3.00	-0.74	0.70	1.71	3.07	3.97	5.33	6.15
k(T):	4.24	4.69	5.05	5.33	5.79	6.14	6.78	7.23

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18
k(T):	5.77	5.83	5.88	5.92	5.97	6.02	6.10	6.16

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.17	-3.66	-1.56	-0.16	1.60	2.65	4.05	4.75
k(T):	4.06	4.76	5.18	5.46	5.81	6.02	6.30	6.44

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-31.23	-21.91	-16.23	-12.40	-7.51	-4.50	-0.31	1.91
k(T):	-5.30	-2.46	-0.68	0.57	2.21	3.28	4.87	5.80

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-27.24	-18.91	-13.84	-10.40	-6.02	-3.30	0.48	2.51
k(T):	-1.38	0.48	1.67	2.52	3.68	4.45	5.66	6.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-11.95	-7.61	-5.01	-3.27	-1.10	0.20	1.93	2.80
k(T):	-0.49	0.99	1.87	2.46	3.19	3.64	4.23	4.52

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-12.28	-7.86	-5.21	-3.44	-1.23	0.10	1.87	2.75
k(T):	-0.66	0.85	1.76	2.37	3.13	3.58	4.19	4.49

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.44	-21.32	-15.76	-12.01	-7.22	-4.26	-0.16	2.03
k(T):	-4.51	-1.87	-0.20	0.96	2.51	3.52	5.03	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-32.11	-22.57	-16.76	-12.84	-7.84	-4.76	-0.49	1.78
k(T):	-6.18	-3.12	-1.20	0.13	1.88	3.01	4.70	5.67

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-33.97	-23.97	-17.88	-13.77	-8.54	-5.32	-0.86	1.50
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-19.49	-12.98	-9.00	-6.29	-2.81	-0.64	2.42	4.08
k(T):	3.96	4.60	5.07	5.43	5.98	6.39	7.11	7.60

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:21
Current: Execution time (DD:HH:MM:SS): 00:00:01:56
Reference: Memory used: 2862.43 MB
Current: Memory used: 2278.35 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1590 reactions.
Test model has 1593 reactions. ❌
The original model has 4 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration
rxn: C[CH]CCCOO(63) <=> [OH](22) + CCCCC=O(60) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
The tested model has 7 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(102) <=> C[CH]CCCOO(63) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(112) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:27
Current: Execution time (DD:HH:MM:SS): 00:00:00:58
Reference: Memory used: 2860.71 MB
Current: Memory used: 2219.10 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

nitrogen Passed Edge Comparison ✅

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:30
Current: Execution time (DD:HH:MM:SS): 00:00:01:31
Reference: Memory used: 2736.71 MB
Current: Memory used: 2099.90 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:56
Current: Execution time (DD:HH:MM:SS): 00:00:00:39
Reference: Memory used: 2840.98 MB
Current: Memory used: 2229.75 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

sulfur Failed Observable Testing ❌

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:39
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 2926.44 MB
Current: Memory used: 2309.10 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Failed Edge Comparison ❌

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Non-identical thermo! ❌
original: [O]OOO
tested: [O]OOO

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
20.55	73.45	16.83	18.19	18.99	19.52	20.44	21.47	23.15
20.55	74.76	16.83	18.19	18.99	19.52	20.44	21.47	23.15

Identical thermo comments:
thermo: QM MopacMolPM3 calculation attempt 1 + radical(ROOJ)

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:25
Current: Execution time (DD:HH:MM:SS): 00:00:01:19
Reference: Memory used: 3471.72 MB
Current: Memory used: 2315.22 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:06:14
Current: Execution time (DD:HH:MM:SS): 00:00:15:53
Reference: Memory used: 3467.10 MB
Current: Memory used: 3309.77 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 35 species. ❌
Original model has 202 reactions.
Test model has 181 reactions. ❌
The original model has 10 species that the tested model does not have. ❌
spc: C=CC(18)
spc: CC(=O)CC(C)OO(95)
spc: CC(CC(C)OO)OO(98)
spc: C=CCC(C)O(152)
spc: CCCOO
spc: CCC(156)
spc: CCCOO(159)
spc: CCCO
spc: CCC=O(180)
spc: C=O(191)
The tested model has 8 species that the original model does not have. ❌
spc: CC=CCC(16)
spc: [CH2]CC(CC)OO(32)
spc: CCC([O])CC(41)
spc: C[CH]CCCOO(65)
spc: [CH2]CCCCOO(66)
spc: CCCCCO
spc: CC1CC(C)O1(87)
spc: CC=CC(C)OO(88)
The original model has 103 reactions that the tested model does not have. ❌
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CC(CC(C)OO)O[O](91) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCCC(C)OO(24) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(CC(C)OO)OO(98) <=> [OH](25) + O(42) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: OO(23) + [CH2]CC(5) <=> [O]O(13) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + CCC(156) <=> O(42) + [CH2]CC(5) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: CCCO[O](154) <=> oxygen(1) + [CH2]CC(5) origin: R_Recombination
rxn: CCCO[O](154) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](25) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](179) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CC[CH]CC(7) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CCC(11) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: CCCO[O](154) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CCCOO(159) + CCCC(C)O[O](20) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CC(C)OO(34) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + CCC(CC)O[O](22) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CCCO[O](154) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: CCCOO(159) + CCCCCO[O](61) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCOO(159) <=> O(42) + CCCO[O](154) origin: H_Abstraction
rxn: CCCO[O](154) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCO[O](154) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(159) <=> CCCO[O](154) + CCC(156) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)O(152) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(159) + C=CCC(C)O(152) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCC[O](179) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCCO[O](154) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCC[O](179) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [O]O(13) + O(42) + CCC[O](179) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [OH](25) + O(42) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCOO(159) <=> O(42) + CCC[O](179) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(180) origin: Peroxyl_Termination
rxn: oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond
rxn: C=O(191) + C[CH2](6) <=> CCC[O](179) origin: R_Addition_MultipleBond
rxn: CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> O(42) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
The tested model has 82 reactions that the original model does not have. ❌
rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCC(11) <=> OO(23) + CC=CCC(16) origin: Disproportionation
rxn: [O]O(13) + CC[CH]CC(7) <=> OO(23) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: CCCC(C)O[O](21) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: CCC(CC)O[O](22) <=> [CH2]CC(CC)OO(32) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CC(CC)OO(32) <=> oxygen(1) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + [CH2]CC(CC)OO(32) <=> [O]O(13) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + pentane(2) <=> [CH2]CCCC(12) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CC(CC)OO(32) <=> C=CCCC(17) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> C=CCCC(17) + CCC(CC)OO(27) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCCCO[O](61) <=> C[CH]CCCOO(65) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCC(CC)O[O](22) <=> oxygen(1) + [OH](24) + CCC([O])CC(41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCC(CC)O[O](22) <=> oxygen(1) + CCC([O])CC(41) + CCC([O])CC(41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCC(C)O[O](21) <=> oxygen(1) + CCC([O])CC(41) + CCCC(C)[O](44) origin: Peroxyl_Disproportionation
rxn: [OH](24) + CCC([O])CC(41) <=> CCC(CC)OO(27) origin: R_Recombination
rxn: CCC(CC)OO(27) + CCC(CC)OO(27) <=> O(42) + CCC([O])CC(41) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OO(26) <=> O(42) + CCC([O])CC(41) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)OO(37) <=> [OH](24) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 248 species.
Test model has 107 species. ❌
Original model has 2057 reactions.
Test model has 549 reactions. ❌
The original model has 141 species that the tested model does not have. ❌
spc: [O]OOO(21)
spc: CCCC(C)OOOO
spc: CCC(CC)OOOO
spc: CCCCCOOOO
spc: CC(CCOO)OO
spc: CC(CCO[O])OO(93)
spc: CC1CC(C)OOO1(94)
spc: CC(=O)CC(C)OO(95)
spc: CC([CH]C(C)OO)OO(96)
spc: [CH2]C(CC(C)OO)OO(97)
spc: CC(CC(C)OO)OO(98)
spc: CC([O])CC(C)OO(99)
spc: CC(O)CC(C)OO(101)
spc: [C-]#O+
spc: CC(=O)CCOO(103)
spc: C=C(C)OC(C)OO(104)
spc: CC(O)=CC(C)OO(105)
spc: C=C(O)CC(C)OO(106)
spc: CC1CC(C)(O)OO1(107)
spc: CC(=O)CC(C)O
spc: C[CH]CC(C)=O(109)
spc: CC(=O)CC(C)OO
spc: C=C(C)O
spc: CC(=O)C[CH]OO(112)
spc: CCOO(113)
spc: C[C]=O(114)
spc: CC([O])=CC(C)OO(115)
spc: [CH2]C(CC(C)=O)OO(116)
spc: CC(C[C]=O)OO(117)
spc: C=C([O])CC(C)OO(118)
spc: C=C(C)O(119)
spc: C=COO(120)
spc: CC(CCOO)OO(121)
spc: CC(C[CH]OO)OO(122)
spc: CCOO(123)
spc: CCCC(C)OO(133)
spc: CC(CC(C)([O])O)OO(137)
spc: [O]OO(138)
spc: CC(=O)CC(C)OOO
spc: C[CH]C(144)
spc: C(145)
spc: C=CO(146)
spc: [CH]=O(147)
spc: C=CO
spc: [CH2]CCCO(149)
spc: [CH2]CC=CC(150)
spc: [CH2]CO(151)
spc: C=CCC(C)O(152)
spc: [CH2]C(C)O(153)
spc: CCCOO
spc: CC(O)CCCOO
spc: CCC(156)
spc: C[CH]O(157)
spc: CCO
spc: CCCOO(159)
spc: CC(O)OO
spc: C[CH]OOO(161)
spc: CC([O])OO(162)
spc: CC(O)CCCOO(163)
spc: CCCO(164)
spc: CC([O])O(165)
spc: C[CH]OCCC(166)
spc: CC1OOC1C(167)
spc: C=COOCC(168)
spc: C=COC(C)O(169)
spc: CCOO
spc: C=[C]C(171)
spc: [CH]=CC(172)
spc: C[C]C(173)
spc: [CH]CC(174)
spc: CC(175)
spc: C[CH]COO(176)
spc: CCCOOOO
spc: CC(C)OO
spc: CCCO
spc: CCC=O(180)
spc: CCCOOOO(181)
spc: CC(C)O(182)
spc: CC1COC1C(183)
spc: C=COC(C)C(184)
spc: C=COCCC(185)
spc: C=CCOCC(186)
spc: C[CH]OOOCCC(187)
spc: CCCOOC(C)O
spc: CCCOOO
spc: CCCOOO(190)
spc: C=O(191)
spc: CC[CH]O(192)
spc: C[CH]CO(193)
spc: [CH2]CCO(194)
spc: CCOO(195)
spc: C=CCCO(196)
spc: C=CC=CC(197)
spc: C=CCC=C(198)
spc: C=CCC(C)O
spc: C=CC[CH]O(200)
spc: C=CCCO(201)
spc: C=C[CH]C(C)O(202)
spc: [CH2]C(O)CC=C(203)
spc: C=[C]CC(C)O(204)
spc: [CH]=CCC(C)O(205)
spc: C[C]CC(C)O(206)
spc: [CH]CCC(C)O(207)
spc: CC(O)CCCO(208)
spc: CC(O)CC(C)O(209)
spc: C[CH]OOCCC(210)
spc: CCCOC(C)O
spc: C=COC(212)
spc: CC=CO(213)
spc: CC=CO
spc: [CH2]CC=O(215)
spc: CC[C]=O(216)
spc: [H]H
spc: [CH2]O(218)
spc: CO
spc: CCC(O)OO
spc: CC[CH]OOO(221)
spc: CCC([O])OO(222)
spc: [O]OCO(223)
spc: [CH2]OOO(224)
spc: [O]COO(225)
spc: CCC1OOC1C(226)
spc: C=COOCCC(227)
spc: C=COC(O)CC(228)
spc: CC=COOCC(229)
spc: CC=COC(C)O(230)
spc: CC1COO1(231)
spc: C=COOC(232)
spc: C=COCO(233)
spc: C[CH]OCC(234)
spc: CC1CCO1(235)
spc: CC1COC1(236)
spc: C=CCOC(237)
spc: CCCOOCC(238)
spc: CCC1COO1(239)
spc: CC=COOC(240)
spc: CC=COCO(241)
spc: CC[CH]OCC(242)
spc: C1COO1(243)
spc: [CH2]OCC(244)
spc: COO
The original model has 1508 reactions that the tested model does not have. ❌
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CC(CC(C)OO)O[O](91) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCCC(C)OO(24) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(CC(C)OO)OO(98) <=> [OH](25) + O(42) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: OO(23) + [CH2]CC(5) <=> [O]O(13) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + CCC(156) <=> O(42) + [CH2]CC(5) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: CCCO[O](154) <=> oxygen(1) + [CH2]CC(5) origin: R_Recombination
rxn: CCCO[O](154) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](25) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](179) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CC[CH]CC(7) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CCC(11) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: CCCO[O](154) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CCCOO(159) + CCCC(C)O[O](20) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CC(C)OO(34) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + CCC(CC)O[O](22) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CCCO[O](154) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: CCCOO(159) + CCCCCO[O](61) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCOO(159) <=> O(42) + CCCO[O](154) origin: H_Abstraction
rxn: CCCO[O](154) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCO[O](154) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(159) <=> CCCO[O](154) + CCC(156) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)O(152) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(159) + C=CCC(C)O(152) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCC[O](179) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCCO[O](154) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCC[O](179) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [O]O(13) + O(42) + CCC[O](179) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [OH](25) + O(42) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCOO(159) <=> O(42) + CCC[O](179) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(180) origin: Peroxyl_Termination
rxn: oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C=O(191) + C[CH2](6) <=> CCC[O](179) origin: R_Addition_MultipleBond
rxn: CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> O(42) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: oxygen(1) + [O]O(13) <=> [O]OOO(21) origin: R_Recombination
rxn: oxygen(1) + CCCC(C)O[O](20) <=> CCCC(C)OOO[O](39) origin: R_Recombination
rxn: oxygen(1) + CCC(CC)O[O](22) <=> CCC(CC)OOO[O](40) origin: R_Recombination
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination
rxn: [CH2](3) + CC(CCOO)O[O](92) <=> CC(CC(C)OO)O[O](91) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC(CCO[O])OO(93) <=> CC(CC(C)OO)O[O](91) origin: 1,2_Insertion_carbene
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC1CC(C)OOO1(94) origin: Cyclic_Ether_Formation
rxn: CC(CC(C)OO)O[O](91) <=> [O]O(13) + CC=CC(C)OO(88) origin: HO2_Elimination_from_PeroxyRadical
rxn: CC(CC(C)OO)O[O](91) <=> [O]O(13) + C=CCC(C)OO(89) origin: HO2_Elimination_from_PeroxyRadical
rxn: CC([CH]C(C)OO)OO(96) <=> CC(CC(C)OO)O[O](91) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [CH2]C(CC(C)OO)OO(97) origin: intra_H_migration
rxn: [CH2]C(CC(C)OO)OO(97) <=> CC(CC(C)OO)O[O](91) origin: intra_H_migration
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](91) <=> CC=CCC(16) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + [OH](25) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCC(C)[O](41) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCC(C)=O(31) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC([O])CC(44) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC(=O)CC(36) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: CCC[C](C)OO(55) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[C](CC)OO(59) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCCC[O](79) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCCC=O(62) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: CCCCCO[O](61) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCCCO(100) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=CCCC(17) + CC(CC(C)OO)O[O](91) <=> [CH2]C=CCC(71) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=[C]CCC(73) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: CC(CC(C)OO)O[O](91) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC([O])CC(C)OO(99) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](91) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: [C-]#[O+](102) + CCC(C)OO(52) <=> CC(=O)CC(C)OO(95) origin: 1,2_Insertion_CO
rxn: [CH2](3) + CC(=O)CCOO(103) <=> CC(=O)CC(C)OO(95) origin: 1,2_Insertion_carbene
rxn: C=C(C)OC(C)OO(104) <=> CC(=O)CC(C)OO(95) origin: 1,3_sigmatropic_rearrangement
rxn: CC(O)=CC(C)OO(105) <=> CC(=O)CC(C)OO(95) origin: Ketoenol
rxn: C=C(O)CC(C)OO(106) <=> CC(=O)CC(C)OO(95) origin: Ketoenol
rxn: CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(107) origin: Korcek_step1
rxn: [OH](25) + CC(=O)CC(C)[O](108) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [O]O(13) + C[CH]CC(C)=O(109) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + CC(=O)CC(C)O[O](110) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: C[CH]OO(53) + C=C(C)[O](111) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [CH3](10) + CC(=O)C[CH]OO(112) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + C[C](CC(C)=O)OO(113) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: C[C]=O(114) + [CH2]C(C)OO(56) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + CC([O])=CC(C)OO(115) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)=O)OO(116) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [CH3](10) + CC(C[C]=O)OO(117) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + C=C([O])CC(C)OO(118) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: CC(=O)CC(C)OO(95) <=> C=COO(120) + C=C(C)O(119) origin: Retroene
rxn: [CH2](3) + CC(CCOO)OO(121) <=> CC(CC(C)OO)OO(98) origin: 1,2_Insertion_carbene
rxn: [OH](25) + CC([O])CC(C)OO(99) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + CC(CC(C)OO)O[O](91) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: C[CH]OO(53) + [CH2]C(C)OO(56) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [CH3](10) + CC(C[CH]OO)OO(122) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + C[C](CC(C)OO)OO(123) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + CC([CH]C(C)OO)OO(96) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)OO)OO(97) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [O]O(13) + CC(=O)CC(C)O[O](110) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C[C](CC(C)=O)OO(113) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + CC([O])=CC(C)OO(115) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)=O)OO(116) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C=C([O])CC(C)OO(118) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C[C](CC(C)OO)OO(123) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [O]O(13) + CC([CH]C(C)OO)OO(96) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)OO)OO(97) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](110) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(113) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(115) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(118) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + pentane(2) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: OO(23) + CC(=O)CC(C)O[O](110) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + C[C](CC(C)=O)OO(113) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + CC([O])=CC(C)OO(115) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CC(C)=O)OO(116) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: OO(23) + C[C](CC(C)OO)OO(123) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: OO(23) + CC([CH]C(C)OO)OO(96) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CC(C)OO)OO(97) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC[CH]CC(7) + CC(CC(C)OO)O[O](91) <=> CC=CCC(16) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](110) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(113) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(115) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(118) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + pentane(2) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC(=O)CC(C)O[O](110) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC(=O)CC(C)O[O](110) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) <=> CC([O])=CC(C)OO(115) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](110) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(113) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(115) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(118) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)[O](108) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[C](C)OO(55) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[C](C)OO(55) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]C(CCC)OO(33) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]C(CCC)OO(33) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)OO(24) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)O[O](20) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)[O](108) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)O[O](110) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)O[O](22) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[C](CC)OO(59) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[C](CC)OO(59) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(CC)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)OO(27) + CC(CC(C)OO)OO(98) <=> O(42) + CCC(CC)O[O](22) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CC(CC(C)OO)OO(98) <=> O(42) + CCC([O])CC(44) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](110) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(116) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(123) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + [CH2]C(CC(C)OO)OO(97) origin: H_Abstraction
rxn: CC(=O)CC(C)O[O](110) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(115) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CCCCCOO(78) <=> CCCCCO[O](61) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCCCCOO(78) <=> CCCCCO[O](61) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCCCOO(78) <=> CCCCCO[O](61) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: C=CC[CH]C(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CC[CH]C(69) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=CCC(71) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=CCC(71) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCC=C(72) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCC=C(72) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CCC(73) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CCC(73) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCCC(74) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCCC(74) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[C](CC(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC([CH]C(C)OO)OO(96) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(97) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(96) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(97) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: OO(23) + CC(=O)CC(C)OO(95) <=> [O]O(13) + O(42) + CC(=O)CC(C)[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(=O)CC(C)OO(95) <=> [OH](25) + O(42) + CC(=O)CC(C)O[O](110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[C](O)CC(C)OO(133) <=> OO(23) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [O]O(13) + CC([O])CC(C)OO(99) <=> OO(23) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: OO(23) + CC(CC(C)OO)OO(98) <=> [O]O(13) + O(42) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](108) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(64) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(64) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[CH]COO(63) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[CH]COO(63) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(65) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(65) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCCOO(66) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCCOO(66) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCOO(78) + CC(CC(C)OO)OO(98) <=> O(42) + CCCCCO[O](61) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CC(CC(C)OO)OO(98) <=> O(42) + CCCCC[O](79) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)O[O](91) <=> CC=CC(C)OO(88) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)OO(89) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC(=O)CC(C)O[O](110) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C[C](CC(C)=O)OO(113) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C=C([O])CC(C)OO(118) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC(=O)CC(C)O[O](110) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC([O])=CC(C)OO(115) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) <=> CCCC(C)=O(31) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [OH](25) + C[C](O)CC(C)OO(133) <=> O(42) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [OH](25) + CC([O])CC(C)OO(99) <=> O(42) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)[O](108) + CC(=O)CC(C)O[O](110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)O[O](110) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)O[O](110) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)[O](108) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[C](O)CC(C)OO(133) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[C](O)CC(C)OO(133) + C[C](CC(C)OO)OO(123) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[C](O)CC(C)OO(133) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[C](O)CC(C)OO(133) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + C[C](CC(C)OO)OO(123) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> CC(=O)CC(C)O[O](110) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> C[C](CC(C)=O)OO(113) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> CC([O])=CC(C)OO(115) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> [CH2]C(CC(C)=O)OO(116) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> C=C([O])CC(C)OO(118) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(CC(C)OO)OO(98) + CC(CC(C)OO)OO(98) <=> O(42) + CC([O])CC(C)OO(99) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> [CH2]C(CC(C)OO)OO(97) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]OO(138) + CCCC(C)O[O](20) <=> oxygen(1) + [O]O(13) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCC(C)OO[O](48) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCC(CC)OO[O](49) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: [O]OO(138) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + OO(23) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCCCOO[O](139) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: CC(=O)CC(C)OO[O](140) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCC(C)OOO(135) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OOO(142) + CC(CC(C)OO)OO(98) <=> O(42) + CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOOO(143) + CC(CC(C)OO)OO(98) <=> O(42) + CCCCCO[O](61) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2](3) + C[CH2](6) <=> [CH2]CC(5) origin: 1,2_Insertion_carbene
rxn: [CH2]CC(5) <=> [H](8) + C=CC(18) origin: R_Addition_MultipleBond
rxn: [CH3](10) + C=C(50) <=> [CH2]CC(5) origin: R_Addition_MultipleBond
rxn: C[CH]C(144) <=> [CH2]CC(5) origin: intra_H_migration
rxn: [C-]#[O+](102) + C(145) <=> CC=O(126) origin: 1,2_Insertion_CO
rxn: C=CO(146) <=> CC=O(126) origin: Ketoenol
rxn: [CH]=O(147) + [CH3](10) <=> CC=O(126) origin: R_Recombination
rxn: [H](8) + C=C[O](148) <=> CC=O(126) origin: R_Recombination
rxn: [H](8) + C[C]=O(114) <=> CC=O(126) origin: R_Recombination
rxn: [CH2](3) + [CH2]CCCO(149) <=> [CH2]CCC(C)O(132) origin: 1,2_Insertion_carbene
rxn: O(42) + [CH2]CC=CC(150) <=> [CH2]CCC(C)O(132) origin: 1,3_Insertion_ROR
rxn: O(42) + [CH2]CCC=C(72) <=> [CH2]CCC(C)O(132) origin: 1,3_Insertion_ROR
rxn: [CH2]CO(151) + C=CC(18) <=> [CH2]CCC(C)O(132) origin: 1,3_Insertion_ROR
rxn: [H](8) + C=CCC(C)O(152) <=> [CH2]CCC(C)O(132) origin: R_Addition_MultipleBond
rxn: C=C(50) + [CH2]C(C)O(153) <=> [CH2]CCC(C)O(132) origin: R_Addition_MultipleBond
rxn: [CH2]CCC(C)O(132) <=> C[CH]CC(C)O(131) origin: intra_H_migration
rxn: [CH2]CCC(C)O(132) <=> CC[CH]C(C)O(129) origin: intra_H_migration
rxn: [CH2]CCC(C)O(132) <=> CCC[C](C)O(128) origin: intra_H_migration
rxn: [CH2]C(O)CCC(130) <=> [CH2]CCC(C)O(132) origin: intra_H_migration
rxn: [O]O(13) + C=C[O](148) <=> oxygen(1) + CC=O(126) origin: H_Abstraction
rxn: oxygen(1) + CC=O(126) <=> [O]O(13) + C[C]=O(114) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> CC(O)CCCO[O](155) origin: R_Recombination
rxn: C[CH]O(157) + CC[CH]CC(7) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: CC[O](158) + CC[CH]CC(7) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]CCC(11) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: CC[O](158) + C[CH]CCC(11) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCCC(12) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCCC(12) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + CC=CCC(16) origin: Disproportionation
rxn: CC=O(126) + C[CH]CCC(11) <=> C=C[O](148) + pentane(2) origin: H_Abstraction
rxn: CC=O(126) + C[CH]CCC(11) <=> C[C]=O(114) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: oxygen(1) + C[CH]O(157) <=> [O]O(13) + CC=O(126) origin: Disproportionation
rxn: oxygen(1) + CC[O](158) <=> [O]O(13) + CC=O(126) origin: Disproportionation
rxn: CC(O)O[O](160) <=> [O]O(13) + CC=O(126) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CC=O(126) <=> OO(23) + C=C[O](148) origin: H_Abstraction
rxn: [O]O(13) + CC=O(126) <=> OO(23) + C[C]=O(114) origin: H_Abstraction
rxn: [O]O(13) + CC=O(126) <=> C[CH]OOO(161) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=O(126) <=> CC([O])OO(162) origin: R_Addition_MultipleBond
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> CC(O)CCCOO(163) origin: R_Recombination
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(156) + CC=CCC(16) origin: Disproportionation
rxn: CC=O(126) + CC[CH]CC(7) <=> C=C[O](148) + pentane(2) origin: H_Abstraction
rxn: CC=O(126) + CC[CH]CC(7) <=> C[C]=O(114) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C=C[O](148) + CCCC(C)OO(24) <=> CC=O(126) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[C]=O(114) + CCCC(C)OO(24) <=> CC=O(126) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=C[O](148) + CCC(CC)OO(27) <=> CC=O(126) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[C]=O(114) + CCC(CC)OO(27) <=> CC=O(126) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CCCC(12) <=> C=C[O](148) + pentane(2) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CCCC(12) <=> C[C]=O(114) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: CCC(156) + [CH2]C(CCC)OO(33) <=> [CH2]CC(5) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCC(C)OO(35) <=> [CH2]CC(5) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]O(157) + CCCC(C)O[O](20) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + CCCC(C)O[O](20) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + CCC[C](C)OO(55) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + CCC[C](C)OO(55) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + CC[CH]C(C)OO(32) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + CC[CH]C(C)OO(32) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]CC(C)OO(34) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + C[CH]CC(C)OO(34) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(CCC)OO(33) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(CCC)OO(33) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCC(C)OO(35) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCC(C)OO(35) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(32) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: CCC(156) + [CH2]CC(CC)OO(38) <=> [CH2]CC(5) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]O(157) + CCC(CC)O[O](22) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + CCC(CC)O[O](22) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]O(157) + CC[C](CC)OO(59) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + CC[C](CC)OO(59) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]C(CC)OO(37) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + C[CH]C(CC)OO(37) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CC(CC)OO(38) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + [CH2]CC(CC)OO(38) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: [OH](25) + [CH2]CC(5) <=> CCCO(164) origin: R_Recombination
rxn: [OH](25) + CC=O(126) <=> O(42) + C=C[O](148) origin: H_Abstraction
rxn: [OH](25) + CC=O(126) <=> O(42) + C[C]=O(114) origin: H_Abstraction
rxn: [OH](25) + CC=O(126) <=> C[CH]OO(53) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC=O(126) <=> CC([O])O(165) origin: R_Addition_MultipleBond
rxn: C=C[O](148) + CCCCCOO(78) <=> CC=O(126) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C]=O(114) + CCCCCOO(78) <=> CC=O(126) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(156) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(156) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCC=C(72) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: CCC(156) + C=[C]CCC(73) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: CCC(156) + [CH]=CCCC(74) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: C[CH]O(157) + C=CC[CH]C(69) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + C=CC[CH]C(69) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C=CCC(71) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + [CH2]C=CCC(71) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCC=C(72) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCC=C(72) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + C=[C]CCC(73) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + C=[C]CCC(73) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + [CH]=CCCC(74) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + [CH]=CCCC(74) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C=C[O](148) + [CH2]CCCC(12) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[C]=O(114) + [CH2]CCCC(12) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C=C[O](148) + C[CH]CCC(11) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]CCC(11) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C=CCCC(17) + [CH2]CCC(C)O(132) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCC(C)O(132) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)O(46) <=> C=CCCC(17) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(17) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(17) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: [O]O(13) + C[CH]O(157) <=> OO(23) + CC=O(126) origin: Disproportionation
rxn: [O]O(13) + CC[O](158) <=> OO(23) + CC=O(126) origin: Disproportionation
rxn: OO(23) + [CH2]CCC(C)O(132) <=> [O]O(13) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCC[CH]COO(63) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCCOO(66) <=> [CH2]CC(5) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]O(157) + CCCCCO[O](61) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CCCCCO[O](61) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + CC[CH]CCOO(64) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CC[CH]CCOO(64) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + CCC[CH]COO(63) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CCC[CH]COO(63) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]CCCOO(65) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + C[CH]CCCOO(65) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + CCCC[CH]OO(84) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CCCC[CH]OO(84) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCCCOO(66) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCCCOO(66) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CCC[CH]COO(63) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> CCC(156) + CC=CC(C)OO(88) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> CCC(156) + C=CCC(C)OO(89) origin: Disproportionation
rxn: CC=O(126) + C[CH]CC(C)OO(34) <=> C=C[O](148) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC=O(126) + C[CH]CC(C)OO(34) <=> C[C]=O(114) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: C=C[O](148) + CC(CC(C)OO)OO(98) <=> CC=O(126) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[C]=O(114) + CC(CC(C)OO)OO(98) <=> CC=O(126) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [OH](25) + C[CH]O(157) <=> O(42) + CC=O(126) origin: Disproportionation
rxn: [OH](25) + CC[O](158) <=> O(42) + CC=O(126) origin: Disproportionation
rxn: [OH](25) + CCCC(C)O(46) <=> O(42) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + CC(=O)CC(C)O[O](110) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CCC(156) + [CH2]C(CC(C)=O)OO(116) <=> [CH2]CC(5) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: C[CH]O(157) + CC(=O)CC(C)O[O](110) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + CC(=O)CC(C)O[O](110) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + C[C](CC(C)=O)OO(113) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + C[C](CC(C)=O)OO(113) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + CC([O])=CC(C)OO(115) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + CC([O])=CC(C)OO(115) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(CC(C)=O)OO(116) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(CC(C)=O)OO(116) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + C=C([O])CC(C)OO(118) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + C=C([O])CC(C)OO(118) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[O](148) + C[C](O)CC(C)OO(133) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C]=O(114) + C[C](O)CC(C)OO(133) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[O](148) + CC([O])CC(C)OO(99) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C]=O(114) + CC([O])CC(C)OO(99) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> CC(=O)CC(C)O[O](110) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> C[C](CC(C)=O)OO(113) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> CC([O])=CC(C)OO(115) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCC(C)O(46) <=> CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> C=C([O])CC(C)OO(118) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: CCC(156) + [CH2]C(CC(C)OO)OO(97) <=> [CH2]CC(5) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: C[CH]O(157) + CC(CC(C)OO)O[O](91) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + CC(CC(C)OO)O[O](91) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]O(157) + C[C](CC(C)OO)OO(123) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + C[C](CC(C)OO)OO(123) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]O(157) + CC([CH]C(C)OO)OO(96) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + CC([CH]C(C)OO)OO(96) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(CC(C)OO)OO(97) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(CC(C)OO)OO(97) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)[O](41) <=> C=CC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)[O](41) <=> CCC(156) + CCCC(C)=O(31) origin: Disproportionation
rxn: CC=O(126) + CCCC(C)[O](41) <=> C=C[O](148) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC=O(126) + CCCC(C)[O](41) <=> C[C]=O(114) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + [CH2]CCC(C)O(132) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: CC=O(126) + [CH2]CC(5) <=> C=C[O](148) + CCC(156) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CC(5) <=> C[C]=O(114) + CCC(156) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CC(5) <=> C[CH]OCCC(166) origin: R_Addition_MultipleBond
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> C=CC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: CC=O(126) + CC=O(126) <=> CC1OOC1C(167) origin: 2+2_cycloaddition
rxn: C=C[O](148) + C[CH]O(157) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C=C[O](148) + CC[O](158) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]O(157) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C[C]=O(114) + CC[O](158) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C=COOCC(168) <=> CC=O(126) + CC=O(126) origin: Retroene
rxn: C=COC(C)O(169) <=> CC=O(126) + CC=O(126) origin: Retroene
rxn: CC=O(126) + [CH2]CCC(C)O(132) <=> C=C[O](148) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CCC(C)O(132) <=> C[C]=O(114) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CCCC(C)O(46) origin: Disproportionation
rxn: CCO[O](170) + CCCC(C)OO[O](48) <=> oxygen(1) + CC=O(126) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCO[O](170) + CCC(CC)OO[O](49) <=> oxygen(1) + CC=O(126) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: [O]OO(138) + CCO[O](170) <=> oxygen(1) + OO(23) + CC=O(126) origin: Peroxyl_Termination
rxn: CCO[O](170) + CCCCCOO[O](139) <=> oxygen(1) + CC=O(126) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: [O]O(13) + CCO[O](170) <=> oxygen(1) + O(42) + CC=O(126) origin: Peroxyl_Termination
rxn: CCO[O](170) + CC(=O)CC(C)OO[O](140) <=> oxygen(1) + CC=O(126) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: [CH2](3) + C=C(50) <=> C=CC(18) origin: 1,2_Insertion_carbene
rxn: [CH3](10) + [CH]=C(70) <=> C=CC(18) origin: R_Recombination
rxn: [H](8) + [CH2]C=C(67) <=> C=CC(18) origin: R_Recombination
rxn: [H](8) + C=[C]C(171) <=> C=CC(18) origin: R_Recombination
rxn: [H](8) + [CH]=CC(172) <=> C=CC(18) origin: R_Recombination
rxn: C[C]C(173) <=> C=CC(18) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]CC(174) <=> C=CC(18) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH2](3) + CC(175) <=> CCC(156) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC(175) <=> CCC(156) origin: 1,2_Insertion_carbene
rxn: [CH3](10) + C[CH2](6) <=> CCC(156) origin: R_Recombination
rxn: [H](8) + C[CH]C(144) <=> CCC(156) origin: R_Recombination
rxn: [H](8) + [CH2]CC(5) <=> CCC(156) origin: R_Recombination
rxn: [CH2](3) + CCO[O](170) <=> CCCO[O](154) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCO[O](170) <=> CCCO[O](154) origin: 1,2_Insertion_carbene
rxn: CCCO[O](154) <=> CC[CH]OO(58) origin: intra_H_migration
rxn: CCCO[O](154) <=> C[CH]COO(176) origin: intra_H_migration
rxn: CCCO[O](154) <=> [CH2]CCOO(81) origin: intra_H_migration
rxn: [O]O(13) + [CH2]C=C(67) <=> oxygen(1) + C=CC(18) origin: H_Abstraction
rxn: [O]O(13) + C=[C]C(171) <=> oxygen(1) + C=CC(18) origin: H_Abstraction
rxn: oxygen(1) + C=CC(18) <=> [O]O(13) + [CH]=CC(172) origin: H_Abstraction
rxn: oxygen(1) + CCC(156) <=> [O]O(13) + C[CH]C(144) origin: H_Abstraction
rxn: oxygen(1) + CCCO[O](154) <=> CCCOOO[O](177) origin: R_Recombination
rxn: C[CH]C(144) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: C=CC(18) + C[CH]CCC(11) <=> [CH2]C=C(67) + pentane(2) origin: H_Abstraction
rxn: C=[C]C(171) + pentane(2) <=> C=CC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CC(172) + pentane(2) <=> C=CC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH]C(144) + pentane(2) <=> CCC(156) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CCC(11) <=> CCCOO(159) + CC=CCC(16) origin: Disproportionation
rxn: oxygen(1) + C[CH]C(144) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: CC(C)O[O](178) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: OO(23) + [CH2]C=C(67) <=> [O]O(13) + C=CC(18) origin: H_Abstraction
rxn: OO(23) + C=[C]C(171) <=> [O]O(13) + C=CC(18) origin: H_Abstraction
rxn: OO(23) + [CH]=CC(172) <=> [O]O(13) + C=CC(18) origin: H_Abstraction
rxn: [O]O(13) + C=CC(18) <=> [CH2]C(C)OO(56) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=CC(18) <=> C[CH]COO(176) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCC(156) <=> OO(23) + C[CH]C(144) origin: H_Abstraction
rxn: [O]O(13) + CCCO[O](154) <=> CCCOOOO(181) origin: R_Recombination
rxn: C=CC(18) + CC[CH]CC(7) <=> [CH2]C=C(67) + pentane(2) origin: H_Abstraction
rxn: C=[C]C(171) + pentane(2) <=> C=CC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CC(172) + pentane(2) <=> C=CC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH]C(144) + pentane(2) <=> CCC(156) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCO[O](154) + CC[CH]CC(7) <=> CCCOO(159) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=C(67) + CCCC(C)OO(24) <=> C=CC(18) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=[C]C(171) + CCCC(C)OO(24) <=> C=CC(18) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCC(C)OO(24) <=> C=CC(18) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]C(144) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCCO(164) + CCCC(C)=O(31) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC=O(180) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: [CH2]C=C(67) + CCC(CC)OO(27) <=> C=CC(18) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]C(171) + CCC(CC)OO(27) <=> C=CC(18) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CC(172) + CCC(CC)OO(27) <=> C=CC(18) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[CH]C(144) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCCO[O](154) + CCC(CC)O[O](22) <=> oxygen(1) + CCC[O](179) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCC(CC)O[O](22) <=> oxygen(1) + CCCO(164) + CCC(=O)CC(36) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCC(CC)O[O](22) <=> oxygen(1) + CCC=O(180) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: C=CC(18) + [CH2]CCCC(12) <=> [CH2]C=C(67) + pentane(2) origin: H_Abstraction
rxn: C=[C]C(171) + pentane(2) <=> C=CC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CC(172) + pentane(2) <=> C=CC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCC(12) <=> C[CH]C(144) + pentane(2) origin: H_Abstraction
rxn: C[CH]C(144) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[C](C)OO(55) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + CCC[C](C)OO(55) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]C(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + CC[CH]C(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C(CCC)OO(33) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C(CCC)OO(33) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)OO(35) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCC(C)OO(35) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCOO(159) + CCC[C](C)OO(55) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + CC[CH]C(C)OO(32) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]C(CCC)OO(33) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC(C)OO(35) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]C(144) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + CC[C](CC)OO(59) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(144) + CC[C](CC)OO(59) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]C(CC)OO(37) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]C(CC)OO(37) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CC(CC)OO(38) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CC(CC)OO(38) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCOO(159) + CC[C](CC)OO(59) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]C(CC)OO(37) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CC(CC)OO(38) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]C=C(67) + CCCCCOO(78) <=> C=CC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]C(171) + CCCCCOO(78) <=> C=CC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCCCOO(78) <=> C=CC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[CH]C(144) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61) origin: H_Abstraction
rxn: CCCO[O](154) + CCCCCO[O](61) <=> oxygen(1) + CCC[O](179) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCCCO[O](61) <=> oxygen(1) + CCCO(164) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCCCO[O](61) <=> oxygen(1) + CCC=O(180) + CCCCCO(100) origin: Peroxyl_Termination
rxn: [CH2]CC(5) + C=CC[CH]C(69) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + C=CC[CH]C(69) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C=CCC(71) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C=CCC(71) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC=C(72) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCC=C(72) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + C=[C]CCC(73) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + C=[C]CCC(73) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + [CH]=CCCC(74) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH]=CCCC(74) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]C=C(67) + [CH2]CCCC(12) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C=[C]C(171) + [CH2]CCCC(12) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=CC(172) + [CH2]CCCC(12) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]C=C(67) + C[CH]CCC(11) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C=[C]C(171) + C[CH]CCC(11) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=CC(172) + C[CH]CCC(11) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: CCCOO(159) + C=CC[CH]C(69) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: CCCO[O](154) + C=CCCC(17) <=> CCCOO(159) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC=C(72) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: CCCOO(159) + C=[C]CCC(73) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: CCCOO(159) + [CH]=CCCC(74) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C(144) <=> OO(23) + C=CC(18) origin: Disproportionation
rxn: C[CH]C(144) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CCOO(64) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + CC[CH]CCOO(64) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[CH]COO(63) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + CCC[CH]COO(63) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCCOO(65) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CCCOO(65) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC[CH]OO(84) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + CCCC[CH]OO(84) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCCOO(66) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCCCOO(66) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: CCCOO(159) + CC[CH]CCOO(64) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + CCC[CH]COO(63) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CCCOO(65) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + CCCC[CH]OO(84) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCCOO(66) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]C(144) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CC(C)OO(34) <=> CCCOO(159) + CC=CC(C)OO(88) origin: Disproportionation
rxn: CCCO[O](154) + C[CH]CC(C)OO(34) <=> CCCOO(159) + C=CCC(C)OO(89) origin: Disproportionation
rxn: [CH2]C=C(67) + CC(CC(C)OO)OO(98) <=> C=CC(18) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=[C]C(171) + CC(CC(C)OO)OO(98) <=> C=CC(18) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH]=CC(172) + CC(CC(C)OO)OO(98) <=> C=CC(18) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[CH]C(144) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CCCO[O](154) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC[O](179) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCO(164) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC=O(180) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: O(42) + C=CC(18) <=> CCCO(164) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CC(18) <=> CC(C)O(182) origin: 1,3_Insertion_ROR
rxn: [OH](25) + C[CH]C(144) <=> O(42) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CC(=O)CC(C)O[O](110) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + CC(=O)CC(C)O[O](110) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + C[C](CC(C)=O)OO(113) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + C[C](CC(C)=O)OO(113) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + CC([O])=CC(C)OO(115) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + CC([O])=CC(C)OO(115) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C(CC(C)=O)OO(116) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C(CC(C)=O)OO(116) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + C=C([O])CC(C)OO(118) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + C=C([O])CC(C)OO(118) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=C(67) + C[C](O)CC(C)OO(133) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]C(171) + C[C](O)CC(C)OO(133) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CC(172) + C[C](O)CC(C)OO(133) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=C(67) + CC([O])CC(C)OO(99) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]C(171) + CC([O])CC(C)OO(99) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CC(172) + CC([O])CC(C)OO(99) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + C[C](O)CC(C)OO(133) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + C[C](O)CC(C)OO(133) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + CC([O])CC(C)OO(99) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + CC([O])CC(C)OO(99) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCCOO(159) + CC(=O)CC(C)O[O](110) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: CCCOO(159) + C[C](CC(C)=O)OO(113) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: CCCO[O](154) + CC(=O)CC(C)OO(95) <=> CCCOO(159) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]C(CC(C)=O)OO(116) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: CCCOO(159) + C=C([O])CC(C)OO(118) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: C[CH]C(144) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + C[C](CC(C)OO)OO(123) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]C(144) + C[C](CC(C)OO)OO(123) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + CC([CH]C(C)OO)OO(96) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]C(144) + CC([CH]C(C)OO)OO(96) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C(CC(C)OO)OO(97) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C(CC(C)OO)OO(97) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCCOO(159) + C[C](CC(C)OO)OO(123) <=> CCCO[O](154) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCOO(159) + CC([CH]C(C)OO)OO(96) <=> CCCO[O](154) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]C(CC(C)OO)OO(97) <=> CCCO[O](154) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(156) <=> C[CH]C(144) + CCC(156) origin: H_Abstraction
rxn: CC=O(126) + C=CC(18) <=> CC1COC1C(183) origin: 2+2_cycloaddition
rxn: CC=O(126) + C=CC(18) <=> CC1CC(C)O1(87) origin: 2+2_cycloaddition
rxn: C=C[O](148) + [CH2]CC(5) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C=C[O](148) + C[CH]C(144) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[C]=O(114) + [CH2]CC(5) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]C(144) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C=C(67) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[CH]O(157) + C=[C]C(171) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[CH]O(157) + [CH]=CC(172) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: CC[O](158) + [CH2]C=C(67) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: CC[O](158) + C=[C]C(171) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: CC[O](158) + [CH]=CC(172) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C=COC(C)C(184) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: C=COCCC(185) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: C=CCOCC(186) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: C[CH]O(157) + C[CH]C(144) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CC(5) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: CC[O](158) + C[CH]C(144) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: CC[O](158) + [CH2]CC(5) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: C=C[O](148) + CCCOO(159) <=> CC=O(126) + CCCO[O](154) origin: H_Abstraction
rxn: C[C]=O(114) + CCCOO(159) <=> CC=O(126) + CCCO[O](154) origin: H_Abstraction
rxn: CC=O(126) + CCCO[O](154) <=> C[CH]OOOCCC(187) origin: R_Addition_MultipleBond
rxn: CC=O(126) + CCCO[O](154) <=> CCCOOC(C)[O](188) origin: R_Addition_MultipleBond
rxn: CCC(156) + [CH2]CCC(C)O(132) <=> C[CH]C(144) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCC(C)O(132) <=> [CH2]CC(5) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C=C(67) + [CH2]CC(5) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: [CH2]C=C(67) + C[CH]C(144) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: C=[C]C(171) + [CH2]CC(5) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: C=[C]C(171) + C[CH]C(144) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: [CH]=CC(172) + [CH2]CC(5) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: [CH]=CC(172) + C[CH]C(144) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]C(144) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: [CH2]C=C(67) + CCCOO(159) <=> C=CC(18) + CCCO[O](154) origin: H_Abstraction
rxn: C=[C]C(171) + CCCOO(159) <=> C=CC(18) + CCCO[O](154) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCOO(159) <=> C=CC(18) + CCCO[O](154) origin: H_Abstraction
rxn: C[CH]C(144) + CCCOO(159) <=> CCCO[O](154) + CCC(156) origin: H_Abstraction
rxn: CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC=O(180) + CCCO(164) origin: Peroxyl_Termination
rxn: [O]OO(138) + CCCOO[O](189) <=> oxygen(1) + [O]O(13) + CCCO[O](154) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCO[O](154) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCO[O](154) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCCCCOO[O](139) <=> oxygen(1) + CCCO[O](154) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCCOO[O](189) <=> oxygen(1) + CCCO[O](154) + CCCO[O](154) origin: Peroxyl_Disproportionation
rxn: CCCOO(159) + CCCC(C)OOO(135) <=> O(42) + CCCO[O](154) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CCCC(C)OO(24) <=> O(42) + CCCO[O](154) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCC(CC)OOO(142) <=> O(42) + CCCO[O](154) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CCC(CC)OO(27) <=> O(42) + CCCO[O](154) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCCCOOO(143) <=> O(42) + CCCO[O](154) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CCCCCOO(78) <=> O(42) + CCCO[O](154) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CC(CC(C)OO)OO(98) <=> O(42) + CCCO[O](154) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCOOO(190) <=> O(42) + CCCO[O](154) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2](3) + CC[O](158) <=> CCC[O](179) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC[O](158) <=> CCC[O](179) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCC=O(180) <=> CCC[O](179) origin: R_Addition_MultipleBond
rxn: CCC[O](179) <=> CC[CH]O(192) origin: intra_H_migration
rxn: C[CH]CO(193) <=> CCC[O](179) origin: intra_H_migration
rxn: [CH2]CCO(194) <=> CCC[O](179) origin: intra_H_migration
rxn: [CH2](3) + CCOO(195) <=> CCCOO(159) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCOO(195) <=> CCCOO(159) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCO[O](154) <=> CCCOO(159) origin: R_Recombination
rxn: [CH2]OO(82) + C[CH2](6) <=> CCCOO(159) origin: R_Recombination
rxn: [CH3](10) + [CH2]COO(80) <=> CCCOO(159) origin: R_Recombination
rxn: [H](8) + C[CH]COO(176) <=> CCCOO(159) origin: R_Recombination
rxn: [H](8) + CC[CH]OO(58) <=> CCCOO(159) origin: R_Recombination
rxn: [H](8) + [CH2]CCOO(81) <=> CCCOO(159) origin: R_Recombination
rxn: [CH2](3) + C=CCCO(196) <=> C=CCC(C)O(152) origin: 1,2_Insertion_carbene
rxn: O(42) + C=CC=CC(197) <=> C=CCC(C)O(152) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCC=C(198) <=> C=CCC(C)O(152) origin: 1,3_Insertion_ROR
rxn: C=CO(146) + C=CC(18) <=> C=CCC(C)O(152) origin: 1,3_Insertion_ROR
rxn: [OH](25) + C=CC[CH]C(69) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=CCC(C)[O](199) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: C[CH]O(157) + [CH2]C=C(67) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [CH3](10) + C=CC[CH]O(200) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=CC[C](C)O(201) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [CH]=C(70) + [CH2]C(C)O(153) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=C[CH]C(C)O(202) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + [CH2]C(O)CC=C(203) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=[C]CC(C)O(204) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + [CH]=CCC(C)O(205) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: C=CCC(C)O(152) <=> C=CO(146) + C=CC(18) origin: Retroene
rxn: C[C]CC(C)O(206) <=> C=CCC(C)O(152) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]CCC(C)O(207) <=> C=CCC(C)O(152) origin: Singlet_Carbene_Intra_Disproportionation
rxn: oxygen(1) + CCC[O](179) <=> CCCOO[O](189) origin: R_Recombination
rxn: [O]O(13) + C[CH]COO(176) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]OO(58) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCOO(81) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: CCC[O](179) + pentane(2) <=> CCCO(164) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC[O](179) + pentane(2) <=> CCCO(164) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC[O](179) + pentane(2) <=> CCCO(164) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCCO(164) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCCO(164) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]COO(176) + pentane(2) <=> CCCOO(159) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]OO(58) + pentane(2) <=> CCCOO(159) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CCOO(81) + pentane(2) <=> CCCOO(159) + C[CH]CCC(11) origin: H_Abstraction
rxn: [O]O(13) + CCC[O](179) <=> oxygen(1) + CCCO(164) origin: H_Abstraction
rxn: [O]O(13) + CCC[O](179) <=> CCCOOO(190) origin: R_Recombination
rxn: OO(23) + C[CH]COO(176) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: [O]O(13) + CCCOO(159) <=> OO(23) + CC[CH]OO(58) origin: H_Abstraction
rxn: OO(23) + [CH2]CCOO(81) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: CCC[O](179) + CC[CH]CC(7) <=> CCCO(164) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]COO(176) + pentane(2) <=> CCCOO(159) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCOO(159) + CC[CH]CC(7) <=> CC[CH]OO(58) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCOO(81) + pentane(2) <=> CCCOO(159) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH]COO(176) + CCCC(C)OO(24) <=> CCCOO(159) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCC(C)OO(24) <=> CCCOO(159) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCC(C)OO(24) <=> CCCOO(159) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]COO(176) + CCC(CC)OO(27) <=> CCCOO(159) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCC(CC)OO(27) <=> CCCOO(159) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCC(CC)OO(27) <=> CCCOO(159) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> C[CH]COO(176) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> CC[CH]OO(58) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCOO(81) + pentane(2) <=> CCCOO(159) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + [CH2]C(CCC)OO(33) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + [CH2]CCC(C)OO(35) origin: H_Abstraction
rxn: C[CH]CC(C)O(131) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC[C](C)OO(55) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CCC[C](C)OO(55) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC[CH]C(C)OO(32) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC[CH]C(C)OO(32) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]C(CCC)OO(33) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]C(CCC)OO(33) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]CCC(C)OO(35) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]CCC(C)OO(35) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCCO[O](154) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)O(131) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC[C](CC)OO(59) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC[C](CC)OO(59) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]C(CC)OO(37) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[CH]C(CC)OO(37) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]CC(CC)OO(38) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]CC(CC)OO(38) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]COO(176) + CCCCCOO(78) <=> CCCOO(159) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCCCOO(78) <=> CCCOO(159) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCCCOO(78) <=> CCCOO(159) + CCCCCO[O](61) origin: H_Abstraction
rxn: CCC[O](179) + C=CCCC(17) <=> CCCO(164) + C=CC[CH]C(69) origin: H_Abstraction
rxn: CCC[O](179) + C=CCCC(17) <=> CCCO(164) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: CCC[O](179) + C=CCCC(17) <=> CCCO(164) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: CCCO(164) + C=[C]CCC(73) <=> CCC[O](179) + C=CCCC(17) origin: H_Abstraction
rxn: CCCO(164) + [CH]=CCCC(74) <=> CCC[O](179) + C=CCCC(17) origin: H_Abstraction
rxn: C[CH]COO(176) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]OO(58) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(81) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]COO(176) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]OO(58) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(81) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: C=CC[CH]C(69) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CC[CH]C(69) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C=CCC(71) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C=CCC(71) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]CCC=C(72) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]CCC=C(72) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CCC(73) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CCC(73) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCCC(74) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCCC(74) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)[O](199) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CC[C](C)O(201) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)[O](199) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CC[C](C)O(201) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [O]O(13) + CCCO(164) <=> OO(23) + CCC[O](179) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CCCCCO[O](61) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CCC[CH]COO(63) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: CCCOO(159) + CCCCCOO(78) <=> O(42) + CCCO[O](154) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)O(131) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC[CH]CCOO(64) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC[CH]CCOO(64) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC[CH]COO(63) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CCC[CH]COO(63) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CCCOO(65) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[CH]CCCOO(65) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC[CH]OO(84) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CCCC[CH]OO(84) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]CCCCOO(66) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]CCCCOO(66) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C=CC(18) + C[CH]CC(C)OO(34) <=> [CH2]C=C(67) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C=[C]C(171) + CCCC(C)OO(24) <=> C=CC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCC(C)OO(24) <=> C=CC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C[CH]COO(176) + CCCC(C)OO(24) <=> CCCOO(159) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCC(C)OO(24) <=> CCCOO(159) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCC(C)OO(24) <=> CCCOO(159) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C[CH]COO(176) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC[CH]OO(58) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [OH](25) + CCCO(164) <=> O(42) + CCC[O](179) origin: H_Abstraction
rxn: O(42) + C=CCC(C)O(152) <=> CC(O)CCCO(208) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCC(C)O(152) <=> CC(O)CC(C)O(209) origin: 1,3_Insertion_ROR
rxn: [OH](25) + C[CH]CC(C)O(131) <=> O(42) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + CC(=O)CC(C)O[O](110) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + [CH2]C(CC(C)=O)OO(116) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: CCCOO(159) + CC(=O)CC(C)OO(95) <=> O(42) + CCC[O](179) + CC(=O)CC(C)O[O](110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CC(=O)CC(C)OO(95) <=> O(42) + CCCO[O](154) + CC(=O)CC(C)[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCO[O](154) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]COO(176) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]OO(58) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCOO(81) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCCO[O](154) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]COO(176) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]OO(58) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCOO(81) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CCC(C)[O](199) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CC[C](C)O(201) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CCC(C)[O](199) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CC[C](C)O(201) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + [CH2]C(CC(C)OO)OO(97) origin: H_Abstraction
rxn: CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCCO[O](154) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)O(131) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[C](CC(C)OO)OO(123) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[C](CC(C)OO)OO(123) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC([CH]C(C)OO)OO(96) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC([CH]C(C)OO)OO(96) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]C(CC(C)OO)OO(97) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]C(CC(C)OO)OO(97) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(159) <=> C[CH]COO(176) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCOO(159) <=> CC[CH]OO(58) + CCC(156) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCC(156) <=> [CH2]CC(5) + CCCOO(159) origin: H_Abstraction
rxn: CC=O(126) + CCC[O](179) <=> C=C[O](148) + CCCO(164) origin: H_Abstraction
rxn: CC=O(126) + CCC[O](179) <=> C[C]=O(114) + CCCO(164) origin: H_Abstraction
rxn: CC=O(126) + CCC[O](179) <=> C[CH]OOCCC(210) origin: R_Addition_MultipleBond
rxn: CC=O(126) + CCC[O](179) <=> CCCOC(C)[O](211) origin: R_Addition_MultipleBond
rxn: C[CH]O(157) + CCCO[O](154) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]COO(176) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C[CH]O(157) + CC[CH]OO(58) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCOO(81) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + CCCO[O](154) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + C[CH]COO(176) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + CC[CH]OO(58) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCOO(81) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C=C[O](148) + [CH2]CCC(C)O(132) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=C[O](148) + C[CH]CC(C)O(131) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[C]=O(114) + [CH2]CCC(C)O(132) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]CC(C)O(131) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=CCC(C)[O](199) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=CC[C](C)O(201) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=C[CH]C(C)O(202) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(O)CC=C(203) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=[C]CC(C)O(204) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + [CH]=CCC(C)O(205) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=CCC(C)[O](199) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=CC[C](C)O(201) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=C[CH]C(C)O(202) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(O)CC=C(203) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=[C]CC(C)O(204) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + [CH]=CCC(C)O(205) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCCOO(159) + [CH2]CCC(C)O(132) <=> CCCO[O](154) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC(C)O(132) <=> C[CH]COO(176) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC(C)O(132) <=> CC[CH]OO(58) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCC(C)O(46) <=> CCCOO(159) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: C=CC(18) + CCC[O](179) <=> [CH2]C=C(67) + CCCO(164) origin: H_Abstraction
rxn: C=[C]C(171) + CCCO(164) <=> C=CC(18) + CCC[O](179) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCO(164) <=> C=CC(18) + CCC[O](179) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]COO(176) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]OO(58) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCOO(81) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + CCCO[O](154) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]COO(176) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + CC[CH]OO(58) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCOO(81) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + CCCO(164) <=> CCC[O](179) + CCC(156) origin: H_Abstraction
rxn: CCC[O](179) + CCC(156) <=> [CH2]CC(5) + CCCO(164) origin: H_Abstraction
rxn: C[CH]C(144) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CC(C)O(131) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)O(131) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]COO(176) + CCCOO(159) <=> CCCO[O](154) + CCCOO(159) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCOO(159) <=> CCCO[O](154) + CCCOO(159) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCOO(159) <=> CCCO[O](154) + CCCOO(159) origin: H_Abstraction
rxn: CCC[O](179) + CCC[O](179) <=> CCC=O(180) + CCCO(164) origin: Disproportionation
rxn: CCC[O](179) + CCCOO(159) <=> CCCO[O](154) + CCCO(164) origin: H_Abstraction
rxn: CCC[O](179) + CCCOO(159) <=> C[CH]COO(176) + CCCO(164) origin: H_Abstraction
rxn: CCC[O](179) + CCCOO(159) <=> CC[CH]OO(58) + CCCO(164) origin: H_Abstraction
rxn: CCC[O](179) + CCCOO(159) <=> [CH2]CCOO(81) + CCCO(164) origin: H_Abstraction
rxn: CCCC(C)OO[O](48) + CCCCCOO[O](139) <=> oxygen(1) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCOO(159) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCO[O](170) + CCCOO[O](189) <=> oxygen(1) + CC=O(126) + CCCOO(159) origin: Peroxyl_Termination
rxn: [C-]#[O+](102) + CC(175) <=> CCC=O(180) origin: 1,2_Insertion_CO
rxn: [CH2](3) + CC=O(126) <=> CCC=O(180) origin: 1,2_Insertion_carbene
rxn: C=COC(212) <=> CCC=O(180) origin: 1,3_sigmatropic_rearrangement
rxn: CC=CO(213) <=> CCC=O(180) origin: Ketoenol
rxn: [CH3](10) + C=C[O](148) <=> CCC=O(180) origin: R_Recombination
rxn: [CH]=O(147) + C[CH2](6) <=> CCC=O(180) origin: R_Recombination
rxn: [H](8) + CC=C[O](214) <=> CCC=O(180) origin: R_Recombination
rxn: [H](8) + [CH2]CC=O(215) <=> CCC=O(180) origin: R_Recombination
rxn: [H](8) + CC[C]=O(216) <=> CCC=O(180) origin: R_Recombination
rxn: [H][H](217) + [C-]#[O+](102) <=> C=O(191) origin: 1,2_Insertion_CO
rxn: [H](8) + [CH]=O(147) <=> C=O(191) origin: R_Recombination
rxn: [H](8) + C=C(50) <=> C[CH2](6) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=C[O](214) <=> oxygen(1) + CCC=O(180) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC=O(215) <=> oxygen(1) + CCC=O(180) origin: H_Abstraction
rxn: oxygen(1) + CCC=O(180) <=> [O]O(13) + CC[C]=O(216) origin: H_Abstraction
rxn: oxygen(1) + C=O(191) <=> [O]O(13) + [CH]=O(147) origin: H_Abstraction
rxn: oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(50) origin: Disproportionation
rxn: CCO[O](170) <=> oxygen(1) + C[CH2](6) origin: R_Recombination
rxn: CC[CH]O(192) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]CC(7) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[O](219) + CC[CH]CC(7) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CCC(11) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[O](219) + C[CH]CCC(11) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCCC(12) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[O](219) + [CH2]CCCC(12) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + pentane(2) <=> CC(175) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(175) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(175) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CCC(11) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(180) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CCC(11) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C=O(191) + C[CH]CCC(11) <=> [CH]=O(147) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + C[CH]CCC(11) <=> C=C(50) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(175) + CC=CCC(16) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(175) + C=CCCC(17) origin: Disproportionation
rxn: oxygen(1) + CC[CH]O(192) <=> [O]O(13) + CCC=O(180) origin: Disproportionation
rxn: CCC(O)O[O](220) <=> [O]O(13) + CCC=O(180) origin: HO2_Elimination_from_PeroxyRadical
rxn: OO(23) + CC=C[O](214) <=> [O]O(13) + CCC=O(180) origin: H_Abstraction
rxn: OO(23) + [CH2]CC=O(215) <=> [O]O(13) + CCC=O(180) origin: H_Abstraction
rxn: OO(23) + CC[C]=O(216) <=> [O]O(13) + CCC=O(180) origin: H_Abstraction
rxn: [O]O(13) + CCC=O(180) <=> CC[CH]OOO(221) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCC=O(180) <=> CCC([O])OO(222) origin: R_Addition_MultipleBond
rxn: oxygen(1) + [CH2]O(218) <=> [O]O(13) + C=O(191) origin: Disproportionation
rxn: oxygen(1) + C[O](219) <=> [O]O(13) + C=O(191) origin: Disproportionation
rxn: [O]OCO(223) <=> [O]O(13) + C=O(191) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + C=O(191) <=> OO(23) + [CH]=O(147) origin: H_Abstraction
rxn: [O]O(13) + C=O(191) <=> [CH2]OOO(224) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=O(191) <=> [O]COO(225) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C[CH2](6) <=> OO(23) + C=C(50) origin: Disproportionation
rxn: oxygen(1) + CC(175) <=> [O]O(13) + C[CH2](6) origin: H_Abstraction
rxn: [O]O(13) + C[CH2](6) <=> CCOO(195) origin: R_Recombination
rxn: CCC=O(180) + CC[CH]CC(7) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(180) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC=O(180) + CC[CH]CC(7) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C=O(191) + CC[CH]CC(7) <=> [CH]=O(147) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + CC[CH]CC(7) <=> C=C(50) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + CC[CH]CC(7) <=> CC(175) + CC=CCC(16) origin: Disproportionation
rxn: CC=C[O](214) + CCCC(C)OO(24) <=> CCC=O(180) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCC(C)OO(24) <=> CCC=O(180) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCC(C)OO(24) <=> CCC=O(180) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=O(191) + CCCC(C)O[O](20) <=> [CH]=O(147) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)O[O](20) <=> C=C(50) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC=C[O](214) + CCC(CC)OO(27) <=> CCC=O(180) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCC(CC)OO(27) <=> CCC=O(180) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[C]=O(216) + CCC(CC)OO(27) <=> CCC=O(180) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=O(191) + CCC(CC)O[O](22) <=> [CH]=O(147) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)O[O](22) <=> C=C(50) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC=O(180) + [CH2]CCCC(12) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(180) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC=O(180) + [CH2]CCCC(12) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C=O(191) + [CH2]CCCC(12) <=> [CH]=O(147) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + [CH2]CCCC(12) <=> C=C(50) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CCCC(12) <=> CC(175) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + CCC[C](C)OO(55) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC[C](C)OO(55) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + CC[CH]C(C)OO(32) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]C(C)OO(32) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C(CCC)OO(33) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C(CCC)OO(33) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCC(C)OO(35) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCC(C)OO(35) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CCCC(C)O[O](20) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CCCC(C)O[O](20) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CCC[C](C)OO(55) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CCC[C](C)OO(55) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]C(C)OO(32) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CC[CH]C(C)OO(32) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CC(C)OO(34) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + C[CH]CC(C)OO(34) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CCC)OO(33) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CCC)OO(33) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCC(C)OO(35) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + [CH2]CCC(C)OO(35) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(175) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(175) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(175) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(175) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC(175) + [CH2]C(CCC)OO(33) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(175) + [CH2]CCC(C)OO(35) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]O(192) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]O(192) + CC[C](CC)OO(59) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + CC[C](CC)OO(59) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]C(CC)OO(37) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + C[CH]C(CC)OO(37) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CC(CC)OO(38) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CC(CC)OO(38) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + CCC(CC)O[O](22) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + CCC(CC)O[O](22) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + CC[C](CC)OO(59) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + CC[C](CC)OO(59) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C(CC)OO(37) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + C[CH]C(CC)OO(37) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC(CC)OO(38) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + [CH2]CC(CC)OO(38) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC(175) + CCC(CC)O[O](22) <=> C[CH2](6) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(27) <=> CC(175) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(27) <=> CC(175) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(27) <=> CC(175) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CC=C[O](214) + CCCCCOO(78) <=> CCC=O(180) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCCCOO(78) <=> CCC=O(180) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCCCOO(78) <=> CCC=O(180) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=O(191) + CCCCCO[O](61) <=> [CH]=O(147) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCO[O](61) <=> C=C(50) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + C=CC[CH]C(69) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + C=CC[CH]C(69) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C=CCC(71) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C=CCC(71) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCC=C(72) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCC=C(72) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + C=[C]CCC(73) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + C=[C]CCC(73) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + [CH]=CCCC(74) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + [CH]=CCCC(74) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC=C[O](214) + [CH2]CCCC(12) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC=O(215) + [CH2]CCCC(12) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[C]=O(216) + [CH2]CCCC(12) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC=C[O](214) + C[CH]CCC(11) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[CH]CCC(11) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[C]=O(216) + C[CH]CCC(11) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + C=CC[CH]C(69) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + C=CC[CH]C(69) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C=CCC(71) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + [CH2]C=CCC(71) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCC=C(72) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + [CH2]CCC=C(72) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + C=[C]CCC(73) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + C=[C]CCC(73) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + [CH]=CCCC(74) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + [CH]=CCCC(74) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=O(147) + [CH2]CCCC(12) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=O(147) + C[CH]CCC(11) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[CH2](6) + C=CCCC(17) <=> CC(175) + C=CC[CH]C(69) origin: H_Abstraction
rxn: CC(175) + [CH2]C=CCC(71) <=> C[CH2](6) + C=CCCC(17) origin: H_Abstraction
rxn: CC(175) + [CH2]CCC=C(72) <=> C[CH2](6) + C=CCCC(17) origin: H_Abstraction
rxn: C[CH2](6) + C=CCCC(17) <=> CC(175) + C=[C]CCC(73) origin: H_Abstraction
rxn: C[CH2](6) + C=CCCC(17) <=> CC(175) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]O(192) <=> OO(23) + CCC=O(180) origin: Disproportionation
rxn: [O]O(13) + [CH2]O(218) <=> OO(23) + C=O(191) origin: Disproportionation
rxn: [O]O(13) + C[O](219) <=> OO(23) + C=O(191) origin: Disproportionation
rxn: [O]O(13) + CC(175) <=> OO(23) + C[CH2](6) origin: H_Abstraction
rxn: CC[CH]O(192) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + CC[CH]CCOO(64) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]CCOO(64) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + CCC[CH]COO(63) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CCC[CH]COO(63) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]CCCOO(65) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCCOO(65) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + CCCC[CH]OO(84) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CCCC[CH]OO(84) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCCCOO(66) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCCCOO(66) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CCCCCO[O](61) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CCCCCO[O](61) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]CCOO(64) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CC[CH]CCOO(64) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CCC[CH]COO(63) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CCC[CH]COO(63) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CCCOO(65) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + C[CH]CCCOO(65) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CCCC[CH]OO(84) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CCCC[CH]OO(84) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCCCOO(66) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + [CH2]CCCCOO(66) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: CC(175) + CCCCCO[O](61) <=> C[CH2](6) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + CCC[CH]COO(63) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CC(175) + [CH2]CCCCOO(66) <=> C[CH2](6) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CC(C)OO(34) <=> CC=C[O](214) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCC(C)OO(24) <=> CCC=O(180) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CC(C)OO(34) <=> CC[C]=O(216) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + C[CH]CC(C)OO(34) <=> C=C(50) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CC(C)OO(34) <=> CC(175) + CC=CC(C)OO(88) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CC(C)OO(34) <=> CC(175) + C=CCC(C)OO(89) origin: Disproportionation
rxn: CC=C[O](214) + CC(CC(C)OO)OO(98) <=> CCC=O(180) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CC(CC(C)OO)OO(98) <=> CCC=O(180) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC[C]=O(216) + CC(CC(C)OO)OO(98) <=> CCC=O(180) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH]=O(147) + CC(CC(C)OO)OO(98) <=> C=O(191) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)O[O](91) <=> C=C(50) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [OH](25) + CC[CH]O(192) <=> O(42) + CCC=O(180) origin: Disproportionation
rxn: [OH](25) + [CH2]O(218) <=> O(42) + C=O(191) origin: Disproportionation
rxn: [OH](25) + C[O](219) <=> O(42) + C=O(191) origin: Disproportionation
rxn: [OH](25) + CC(175) <=> O(42) + C[CH2](6) origin: H_Abstraction
rxn: CC[CH]O(192) + CC(=O)CC(C)O[O](110) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + CC(=O)CC(C)O[O](110) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + C[C](CC(C)=O)OO(113) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + C[C](CC(C)=O)OO(113) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + CC([O])=CC(C)OO(115) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + CC([O])=CC(C)OO(115) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C(CC(C)=O)OO(116) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C(CC(C)=O)OO(116) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + C=C([O])CC(C)OO(118) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + C=C([O])CC(C)OO(118) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC=C[O](214) + C[C](O)CC(C)OO(133) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[C](O)CC(C)OO(133) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[C]=O(216) + C[C](O)CC(C)OO(133) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC=C[O](214) + CC([O])CC(C)OO(99) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC=O(215) + CC([O])CC(C)OO(99) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[C]=O(216) + CC([O])CC(C)OO(99) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + CC(=O)CC(C)O[O](110) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + CC(=O)CC(C)O[O](110) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + C[C](CC(C)=O)OO(113) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + C[C](CC(C)=O)OO(113) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + CC([O])=CC(C)OO(115) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + CC([O])=CC(C)OO(115) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CC(C)=O)OO(116) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CC(C)=O)OO(116) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + C=C([O])CC(C)OO(118) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + C=C([O])CC(C)OO(118) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=O(147) + C[C](O)CC(C)OO(133) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=O(147) + CC([O])CC(C)OO(99) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(175) + CC(=O)CC(C)O[O](110) <=> C[CH2](6) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: C[CH2](6) + CC(=O)CC(C)OO(95) <=> CC(175) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: C[CH2](6) + CC(=O)CC(C)OO(95) <=> CC(175) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CC(175) + [CH2]C(CC(C)=O)OO(116) <=> C[CH2](6) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: C[CH2](6) + CC(=O)CC(C)OO(95) <=> CC(175) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: CC[CH]O(192) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[CH]O(192) + C[C](CC(C)OO)OO(123) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCC[O](179) + C[C](CC(C)OO)OO(123) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[CH]O(192) + CC([CH]C(C)OO)OO(96) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCC[O](179) + CC([CH]C(C)OO)OO(96) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C(CC(C)OO)OO(97) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C(CC(C)OO)OO(97) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + CC(CC(C)OO)O[O](91) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + CC(CC(C)OO)O[O](91) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + C[C](CC(C)OO)OO(123) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + C[C](CC(C)OO)OO(123) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + CC([CH]C(C)OO)OO(96) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + CC([CH]C(C)OO)OO(96) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CC(C)OO)OO(97) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CC(C)OO)OO(97) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(175) + CC(CC(C)OO)O[O](91) <=> C[CH2](6) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)OO(98) <=> CC(175) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)OO(98) <=> CC(175) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: CC(175) + [CH2]C(CC(C)OO)OO(97) <=> C[CH2](6) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC=O(126) + CCC=O(180) <=> CCC1OOC1C(226) origin: 2+2_cycloaddition
rxn: C=C[O](148) + CC[CH]O(192) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C=C[O](148) + CCC[O](179) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[C]=O(114) + CC[CH]O(192) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[C]=O(114) + CCC[O](179) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[CH]O(157) + CC=C[O](214) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CC=O(215) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[CH]O(157) + CC[C]=O(216) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: CC[O](158) + CC=C[O](214) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: CC[O](158) + [CH2]CC=O(215) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: CC[O](158) + CC[C]=O(216) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C=COOCCC(227) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: C=COC(O)CC(228) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: CC=COOCC(229) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: CC=COC(C)O(230) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: C=O(191) + CC=O(126) <=> CC1COO1(231) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + C=C[O](148) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: C[O](219) + C=C[O](148) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: [CH2]O(218) + C[C]=O(114) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: C[O](219) + C[C]=O(114) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: [CH]=O(147) + C[CH]O(157) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: [CH]=O(147) + CC[O](158) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: C=COOC(232) <=> C=O(191) + CC=O(126) origin: Retroene
rxn: C=COCO(233) <=> C=O(191) + CC=O(126) origin: Retroene
rxn: CC=O(126) + C[CH2](6) <=> C=C[O](148) + CC(175) origin: H_Abstraction
rxn: C[C]=O(114) + CC(175) <=> CC=O(126) + C[CH2](6) origin: H_Abstraction
rxn: CC=O(126) + C[CH2](6) <=> C[CH]OCC(234) origin: R_Addition_MultipleBond
rxn: CC=O(126) + C[CH2](6) <=> CCC(C)[O](125) origin: R_Addition_MultipleBond
rxn: [CH2]C=C(67) + CC[CH]O(192) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH2]C=C(67) + CCC[O](179) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: C=[C]C(171) + CC[CH]O(192) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: C=[C]C(171) + CCC[O](179) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH]=CC(172) + CC[CH]O(192) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH]=CC(172) + CCC[O](179) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC=C[O](214) + [CH2]CC(5) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + [CH2]CC(5) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + [CH2]CC(5) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC=C[O](214) + C[CH]C(144) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[CH]C(144) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + C[CH]C(144) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: C=O(191) + C=CC(18) <=> CC1CCO1(235) origin: 2+2_cycloaddition
rxn: C=O(191) + C=CC(18) <=> CC1COC1(236) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + [CH2]C=C(67) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + [CH2]C=C(67) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH2]O(218) + C=[C]C(171) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + C=[C]C(171) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH2]O(218) + [CH]=CC(172) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + [CH]=CC(172) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH]=O(147) + [CH2]CC(5) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH]=O(147) + C[CH]C(144) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C=CCOC(237) <=> C=O(191) + C=CC(18) origin: Retroene
rxn: C=CCCO(196) <=> C=O(191) + C=CC(18) origin: Retroene
rxn: CC(175) + [CH2]C=C(67) <=> C[CH2](6) + C=CC(18) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> CC(175) + C=[C]C(171) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> CC(175) + [CH]=CC(172) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> [CH2]C(C)CC(15) origin: R_Addition_MultipleBond
rxn: C[CH]C(144) + CC[CH]O(192) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: C[CH]C(144) + CCC[O](179) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]O(192) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C(144) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: C[O](219) + C[CH]C(144) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC(5) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: C[O](219) + [CH2]CC(5) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: CC(175) + C[CH]C(144) <=> C[CH2](6) + CCC(156) origin: H_Abstraction
rxn: C[CH2](6) + CCC(156) <=> CC(175) + [CH2]CC(5) origin: H_Abstraction
rxn: CC=C[O](214) + CCCOO(159) <=> CCC=O(180) + CCCO[O](154) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCOO(159) <=> CCC=O(180) + CCCO[O](154) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCOO(159) <=> CCC=O(180) + CCCO[O](154) origin: H_Abstraction
rxn: C[CH2](6) + CCCO[O](154) <=> C=C(50) + CCCOO(159) origin: Disproportionation
rxn: C[CH2](6) + CCCO[O](154) <=> CCCOOCC(238) origin: R_Recombination
rxn: CC[CH]O(192) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]COO(176) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CCC[O](179) + C[CH]COO(176) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CC[CH]O(192) + CC[CH]OO(58) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]OO(58) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCOO(81) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCOO(81) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + CCCO[O](154) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + CCCO[O](154) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]COO(176) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + C[CH]COO(176) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]OO(58) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + CC[CH]OO(58) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCOO(81) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + [CH2]CCOO(81) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: CC(175) + CCCO[O](154) <=> C[CH2](6) + CCCOO(159) origin: H_Abstraction
rxn: C[CH2](6) + CCCOO(159) <=> CC(175) + C[CH]COO(176) origin: H_Abstraction
rxn: C[CH2](6) + CCCOO(159) <=> CC(175) + CC[CH]OO(58) origin: H_Abstraction
rxn: CC(175) + [CH2]CCOO(81) <=> C[CH2](6) + CCCOO(159) origin: H_Abstraction
rxn: CC=C[O](214) + CC[CH]O(192) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: CC=C[O](214) + CCC[O](179) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + CC[CH]O(192) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + CCC[O](179) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + CC[CH]O(192) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + CCC[O](179) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: C=O(191) + CCC=O(180) <=> CCC1COO1(239) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + CC=C[O](214) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: C[O](219) + CC=C[O](214) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC=O(215) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: C[O](219) + [CH2]CC=O(215) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH2]O(218) + CC[C]=O(216) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: C[O](219) + CC[C]=O(216) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH]=O(147) + CC[CH]O(192) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH]=O(147) + CCC[O](179) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: CC=COOC(240) <=> C=O(191) + CCC=O(180) origin: Retroene
rxn: CC=COCO(241) <=> C=O(191) + CCC=O(180) origin: Retroene
rxn: C[CH2](6) + CCC=O(180) <=> CC(175) + CC=C[O](214) origin: H_Abstraction
rxn: CC(175) + [CH2]CC=O(215) <=> C[CH2](6) + CCC=O(180) origin: H_Abstraction
rxn: CC(175) + CC[C]=O(216) <=> C[CH2](6) + CCC=O(180) origin: H_Abstraction
rxn: C[CH2](6) + CCC=O(180) <=> CC[CH]OCC(242) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + CCC=O(180) <=> CCC([O])CC(44) origin: R_Addition_MultipleBond
rxn: C=O(191) + C=O(191) <=> C1COO1(243) origin: 2+2_cycloaddition
rxn: [CH]=O(147) + [CH2]O(218) <=> C=O(191) + C=O(191) origin: Disproportionation
rxn: [CH]=O(147) + C[O](219) <=> C=O(191) + C=O(191) origin: Disproportionation
rxn: [CH]=O(147) + CC(175) <=> C=O(191) + C[CH2](6) origin: H_Abstraction
rxn: C=O(191) + C[CH2](6) <=> [CH2]OCC(244) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + C[CH2](6) <=> C=C(50) + CC(175) origin: Disproportionation
rxn: C[CH2](6) + C[CH2](6) <=> CCCC(4) origin: R_Recombination
rxn: CCCO[O](154) + CCCC(C)OO[O](48) <=> oxygen(1) + CCC=O(180) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCC(C)OO[O](48) <=> oxygen(1) + C=O(191) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCC(CC)OO[O](49) <=> oxygen(1) + CCC=O(180) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: CO[O](245) + CCC(CC)OO[O](49) <=> oxygen(1) + C=O(191) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: [O]OO(138) + CCCO[O](154) <=> oxygen(1) + OO(23) + CCC=O(180) origin: Peroxyl_Termination
rxn: [O]OO(138) + CO[O](245) <=> oxygen(1) + OO(23) + C=O(191) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCCCOO[O](139) <=> oxygen(1) + CCC=O(180) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCCCOO[O](139) <=> oxygen(1) + C=O(191) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: [O]O(13) + CO[O](245) <=> oxygen(1) + O(42) + C=O(191) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CC(=O)CC(C)OO[O](140) <=> oxygen(1) + CCC=O(180) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CO[O](245) + CC(=O)CC(C)OO[O](140) <=> oxygen(1) + C=O(191) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCOO[O](189) <=> oxygen(1) + CCC=O(180) + CCCOO(159) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCOO[O](189) <=> oxygen(1) + C=O(191) + CCCOO(159) origin: Peroxyl_Termination

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:42
Current: Execution time (DD:HH:MM:SS): 00:00:00:30
Reference: Memory used: 2656.81 MB
Current: Memory used: 2051.57 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:08
Current: Execution time (DD:HH:MM:SS): 00:00:01:47
Reference: Memory used: 3624.92 MB
Current: Memory used: 2478.47 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:45
Current: Execution time (DD:HH:MM:SS): 00:00:00:33
Reference: Memory used: 2840.60 MB
Current: Memory used: 2241.56 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

minimal_surface Passed Observable Testing ✅

Debugging info for Detected IPython. Loading juliacall extension. See https://juliapy.github.io/PythonCall.jl/stable/compat/#IPython (if any).

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace: Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

beep boop this comment was written by a bot 🤖

Commit 60c4125 recently tweaked this and introduced some errors. The `&> checkModels.log` syntax overwrites the checkModels.log file every time, with the combination of stderr and stdout, rather than appending to it. Thus some of the intended output of the observables testing would be captured, and then only the last iteration of it would be reported during the "Debugging info" block. Also, the use of back ticks in the bash echo "<summary>...`checkModels.py`.." line actually executed the checkModels.py script rather than just printing its name! But rather than fix this, it is now removed, since it is no longer used. The current implementation, hopefully, hides the errors in a summary/details block, but reports them closer to where they occur. In general, we should not be hiding or throwing away warnings and error messages!

github-actions · 2025-06-02T19:36:35Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:07
Current: Execution time (DD:HH:MM:SS): 00:00:00:50
Reference: Memory used: 2756.31 MB
Current: Memory used: 2100.02 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

Errors occurred during core comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
164.90	80.93	22.21	28.97	35.25	40.69	48.70	53.97	64.36
129.39	79.85	22.98	30.09	36.61	42.21	50.22	55.39	65.95

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene)

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-3.00	-0.74	0.70	1.71	3.07	3.97	5.33	6.15
k(T):	4.24	4.69	5.05	5.33	5.79	6.14	6.78	7.23

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18
k(T):	5.77	5.83	5.88	5.92	5.97	6.02	6.10	6.16

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.17	-3.66	-1.56	-0.16	1.60	2.65	4.05	4.75
k(T):	4.06	4.76	5.18	5.46	5.81	6.02	6.30	6.44

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-31.23	-21.91	-16.23	-12.40	-7.51	-4.50	-0.31	1.91
k(T):	-5.30	-2.46	-0.68	0.57	2.21	3.28	4.87	5.80

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-27.24	-18.91	-13.84	-10.40	-6.02	-3.30	0.48	2.51
k(T):	-1.38	0.48	1.67	2.52	3.68	4.45	5.66	6.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-11.95	-7.61	-5.01	-3.27	-1.10	0.20	1.93	2.80
k(T):	-0.49	0.99	1.87	2.46	3.19	3.64	4.23	4.52

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-12.28	-7.86	-5.21	-3.44	-1.23	0.10	1.87	2.75
k(T):	-0.66	0.85	1.76	2.37	3.13	3.58	4.19	4.49

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.44	-21.32	-15.76	-12.01	-7.22	-4.26	-0.16	2.03
k(T):	-4.51	-1.87	-0.20	0.96	2.51	3.52	5.03	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-32.11	-22.57	-16.76	-12.84	-7.84	-4.76	-0.49	1.78
k(T):	-6.18	-3.12	-1.20	0.13	1.88	3.01	4.70	5.67

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-33.97	-23.97	-17.88	-13.77	-8.54	-5.32	-0.86	1.50
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-19.49	-12.98	-9.00	-6.29	-2.81	-0.64	2.42	4.08
k(T):	3.96	4.60	5.07	5.43	5.98	6.39	7.11	7.60

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0

Errors occurred during edge comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:21
Current: Execution time (DD:HH:MM:SS): 00:00:01:56
Reference: Memory used: 2862.43 MB
Current: Memory used: 2212.34 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

Errors occurred during core comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1590 reactions.
Test model has 1593 reactions. ❌
The tested model has 3 reactions that the original model does not have. ❌
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(123) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(105) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](37) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](37) + CCCCCO[O](35) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing

Errors occurred during edge comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:27
Current: Execution time (DD:HH:MM:SS): 00:00:00:57
Reference: Memory used: 2860.71 MB
Current: Memory used: 2211.93 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

Errors occurred during core comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)

Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82
k(T):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H

Errors occurred during edge comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:30
Current: Execution time (DD:HH:MM:SS): 00:00:01:30
Reference: Memory used: 2736.71 MB
Current: Memory used: 2083.02 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

Errors occurred during core comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Errors occurred during edge comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace: WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:56
Current: Execution time (DD:HH:MM:SS): 00:00:00:38
Reference: Memory used: 2840.98 MB
Current: Memory used: 2197.79 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

Errors occurred during core comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Errors occurred during edge comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Observables Test Case: SO2 Comparison

The following observables did not match:

❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 0.01 s
T0: 900 K
P0: 30 bar
Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}

sulfur Failed Observable Testing ❌

Errors occurred during observable testing ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:39
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 2926.44 MB
Current: Memory used: 2349.66 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

Errors occurred during core comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

superminimal Failed Edge Comparison ❌

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Non-identical thermo! ❌
original: [O]OOO
tested: [O]OOO

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
20.55	73.45	16.83	18.19	18.99	19.52	20.44	21.47	23.15
20.55	74.76	16.83	18.19	18.99	19.52	20.44	21.47	23.15

Identical thermo comments:
thermo: QM MopacMolPM3 calculation attempt 1 + radical(ROOJ)

Errors occurred during edge comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:25
Current: Execution time (DD:HH:MM:SS): 00:00:01:18
Reference: Memory used: 3471.72 MB
Current: Memory used: 2430.37 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Errors occurred during core comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Errors occurred during edge comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:06:14
Current: Execution time (DD:HH:MM:SS): 00:00:18:28
Reference: Memory used: 3467.10 MB
Current: Memory used: 3525.33 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 35 species. ❌
Original model has 202 reactions.
Test model has 133 reactions. ❌
The original model has 10 species that the tested model does not have. ❌
spc: C=CC(18)
spc: CC(=O)CC(C)OO(95)
spc: CC(CC(C)OO)OO(98)
spc: C=CCC(C)O(152)
spc: CCCOO
spc: CCC(156)
spc: CCCOO(159)
spc: CCCO
spc: CCC=O(180)
spc: C=O(191)
The tested model has 8 species that the original model does not have. ❌
spc: CH3
spc: CC=CCC(16)
spc: [CH2]CC(CC)OO(38)
spc: CCC([O])CC(44)
spc: C[CH]CCCOO(65)
spc: CCCCCO
spc: CC1CC(C)O1(96)
spc: CC=CC(C)OO(97)
The original model has 111 reactions that the tested model does not have. ❌
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CC(CC(C)OO)O[O](91) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCCC(C)OO(24) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(CC(C)OO)OO(98) <=> [OH](25) + O(42) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: OO(23) + [CH2]CC(5) <=> [O]O(13) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + CCC(156) <=> O(42) + [CH2]CC(5) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: CCCO[O](154) <=> oxygen(1) + [CH2]CC(5) origin: R_Recombination
rxn: CCCO[O](154) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](25) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](179) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CC[CH]CC(7) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CCC(11) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: CCCO[O](154) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CCCOO(159) + CCCC(C)O[O](20) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CC(C)OO(34) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + CCC(CC)O[O](22) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CCCO[O](154) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: CCCOO(159) + CCCCCO[O](61) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCOO(159) <=> O(42) + CCCO[O](154) origin: H_Abstraction
rxn: CCCO[O](154) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCO[O](154) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(159) <=> CCCO[O](154) + CCC(156) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)O(152) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(159) + C=CCC(C)O(152) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCC[O](179) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCCO[O](154) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCC[O](179) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [O]O(13) + O(42) + CCC[O](179) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [OH](25) + O(42) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCOO(159) <=> O(42) + CCC[O](179) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(180) origin: Peroxyl_Termination
rxn: oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond
rxn: C=O(191) + C[CH2](6) <=> CCC[O](179) origin: R_Addition_MultipleBond
rxn: CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> O(42) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
The tested model has 42 reactions that the original model does not have. ❌
rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCC(11) <=> OO(23) + CC=CCC(16) origin: Disproportionation
rxn: [O]O(13) + CC[CH]CC(7) <=> OO(23) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](21) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: CCC(CC)O[O](22) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: CCC(CC)O[O](22) <=> [CH2]CC(CC)OO(38) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CC(CC)OO(38) <=> oxygen(1) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + [CH2]CC(CC)OO(38) <=> [O]O(13) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + pentane(2) <=> [CH2]CCCC(12) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CC(CC)OO(38) <=> C=CCCC(17) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(38) <=> C=CCCC(17) + CCC(CC)OO(27) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CCCCCO[O](61) <=> C[CH]CCCOO(65) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCC(CC)O[O](22) <=> oxygen(1) + [OH](24) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCC(C)O[O](21) <=> oxygen(1) + CCC([O])CC(44) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCC(CC)O[O](22) <=> oxygen(1) + CCC([O])CC(44) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: [OH](24) + CCC([O])CC(44) <=> CCC(CC)OO(27) origin: R_Recombination
rxn: CCC(CC)OO(27) + CCCC(C)OO(26) <=> O(42) + CCC([O])CC(44) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OO(27) <=> O(42) + CCC([O])CC(44) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)OO(34) <=> [OH](24) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation

Errors occurred during core comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 248 species.
Test model has 99 species. ❌
Original model has 2057 reactions.
Test model has 377 reactions. ❌
The original model has 149 species that the tested model does not have. ❌
spc: [O]OOO(21)
spc: CCCC(C)OOOO
spc: CCC(CC)OOOO
spc: CCCCCOOOO
spc: CC(CCOO)OO
spc: CC(CCO[O])OO(93)
spc: CC1CC(C)OOO1(94)
spc: CC(=O)CC(C)OO(95)
spc: CC([CH]C(C)OO)OO(96)
spc: [CH2]C(CC(C)OO)OO(97)
spc: CC(CC(C)OO)OO(98)
spc: CC([O])CC(C)OO(99)
spc: CCCCCO(100)
spc: CC(O)CC(C)OO(101)
spc: [C-]#O+
spc: CC(=O)CCOO(103)
spc: C=C(C)OC(C)OO(104)
spc: CC(O)=CC(C)OO(105)
spc: C=C(O)CC(C)OO(106)
spc: CC1CC(C)(O)OO1(107)
spc: CC(=O)CC(C)O
spc: C[CH]CC(C)=O(109)
spc: CC(=O)CC(C)OO
spc: C=C(C)O
spc: CC(=O)C[CH]OO(112)
spc: CCOO(113)
spc: C[C]=O(114)
spc: CC([O])=CC(C)OO(115)
spc: [CH2]C(CC(C)=O)OO(116)
spc: CC(C[C]=O)OO(117)
spc: C=C([O])CC(C)OO(118)
spc: C=C(C)O(119)
spc: C=COO(120)
spc: CC(CCOO)OO(121)
spc: CC(C[CH]OO)OO(122)
spc: CCOO(123)
spc: CCCC(C)OO(133)
spc: CCCCCOOOO(134)
spc: CCCC(C)OOO(135)
spc: CCC[CH]CO(136)
spc: CC(CC(C)([O])O)OO(137)
spc: [O]OO(138)
spc: CCCCCOOO
spc: CC(=O)CC(C)OOO
spc: OOO(141)
spc: CCC(CC)OOO(142)
spc: CCCCCOOO(143)
spc: C[CH]C(144)
spc: C(145)
spc: C=CO(146)
spc: [CH]=O(147)
spc: C=CO
spc: [CH2]CCCO(149)
spc: [CH2]CC=CC(150)
spc: [CH2]CO(151)
spc: C=CCC(C)O(152)
spc: [CH2]C(C)O(153)
spc: CCCOO
spc: CC(O)CCCOO
spc: CCC(156)
spc: C[CH]O(157)
spc: CCO
spc: CCCOO(159)
spc: CC(O)OO
spc: C[CH]OOO(161)
spc: CC([O])OO(162)
spc: CC(O)CCCOO(163)
spc: CCCO(164)
spc: CC([O])O(165)
spc: C[CH]OCCC(166)
spc: CC1OOC1C(167)
spc: C=COOCC(168)
spc: C=COC(C)O(169)
spc: CCOO
spc: C=[C]C(171)
spc: [CH]=CC(172)
spc: C[C]C(173)
spc: [CH]CC(174)
spc: CC(175)
spc: C[CH]COO(176)
spc: CCCOOOO
spc: CC(C)OO
spc: CCCO
spc: CCC=O(180)
spc: CCCOOOO(181)
spc: CC(C)O(182)
spc: CC1COC1C(183)
spc: C=COC(C)C(184)
spc: C=COCCC(185)
spc: C=CCOCC(186)
spc: C[CH]OOOCCC(187)
spc: CCCOOC(C)O
spc: CCCOOO
spc: CCCOOO(190)
spc: C=O(191)
spc: CC[CH]O(192)
spc: C[CH]CO(193)
spc: [CH2]CCO(194)
spc: CCOO(195)
spc: C=CCCO(196)
spc: C=CC=CC(197)
spc: C=CCC=C(198)
spc: C=CCC(C)O
spc: C=CC[CH]O(200)
spc: C=CCCO(201)
spc: C=C[CH]C(C)O(202)
spc: [CH2]C(O)CC=C(203)
spc: C=[C]CC(C)O(204)
spc: [CH]=CCC(C)O(205)
spc: C[C]CC(C)O(206)
spc: [CH]CCC(C)O(207)
spc: CC(O)CCCO(208)
spc: CC(O)CC(C)O(209)
spc: C[CH]OOCCC(210)
spc: CCCOC(C)O
spc: C=COC(212)
spc: CC=CO(213)
spc: CC=CO
spc: [CH2]CC=O(215)
spc: CC[C]=O(216)
spc: [H]H
spc: [CH2]O(218)
spc: CO
spc: CCC(O)OO
spc: CC[CH]OOO(221)
spc: CCC([O])OO(222)
spc: [O]OCO(223)
spc: [CH2]OOO(224)
spc: [O]COO(225)
spc: CCC1OOC1C(226)
spc: C=COOCCC(227)
spc: C=COC(O)CC(228)
spc: CC=COOCC(229)
spc: CC=COC(C)O(230)
spc: CC1COO1(231)
spc: C=COOC(232)
spc: C=COCO(233)
spc: C[CH]OCC(234)
spc: CC1CCO1(235)
spc: CC1COC1(236)
spc: C=CCOC(237)
spc: CCCOOCC(238)
spc: CCC1COO1(239)
spc: CC=COOC(240)
spc: CC=COCO(241)
spc: CC[CH]OCC(242)
spc: C1COO1(243)
spc: [CH2]OCC(244)
spc: COO
The original model has 1680 reactions that the tested model does not have. ❌
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CC(CC(C)OO)O[O](91) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCCC(C)OO(24) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(CC(C)OO)OO(98) <=> [OH](25) + O(42) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: OO(23) + [CH2]CC(5) <=> [O]O(13) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + CCC(156) <=> O(42) + [CH2]CC(5) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: CCCO[O](154) <=> oxygen(1) + [CH2]CC(5) origin: R_Recombination
rxn: CCCO[O](154) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](25) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](179) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CC[CH]CC(7) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CCC(11) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: CCCO[O](154) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CCCOO(159) + CCCC(C)O[O](20) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CC(C)OO(34) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + CCC(CC)O[O](22) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CCCO[O](154) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: CCCOO(159) + CCCCCO[O](61) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCOO(159) <=> O(42) + CCCO[O](154) origin: H_Abstraction
rxn: CCCO[O](154) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCO[O](154) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(159) <=> CCCO[O](154) + CCC(156) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)O(152) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(159) + C=CCC(C)O(152) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCC[O](179) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCCO[O](154) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCC[O](179) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [O]O(13) + O(42) + CCC[O](179) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [OH](25) + O(42) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCOO(159) <=> O(42) + CCC[O](179) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(180) origin: Peroxyl_Termination
rxn: oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C=O(191) + C[CH2](6) <=> CCC[O](179) origin: R_Addition_MultipleBond
rxn: CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> O(42) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: oxygen(1) + [O]O(13) <=> [O]OOO(21) origin: R_Recombination
rxn: oxygen(1) + CCCC(C)O[O](20) <=> CCCC(C)OOO[O](39) origin: R_Recombination
rxn: oxygen(1) + CCC(CC)O[O](22) <=> CCC(CC)OOO[O](40) origin: R_Recombination
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination
rxn: C=CC[CH]C(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(71) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(71) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(63) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[C](C)OO(55) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[C](CC)OO(59) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(71) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(71) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2](3) + CC(CCOO)O[O](92) <=> CC(CC(C)OO)O[O](91) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC(CCO[O])OO(93) <=> CC(CC(C)OO)O[O](91) origin: 1,2_Insertion_carbene
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC1CC(C)OOO1(94) origin: Cyclic_Ether_Formation
rxn: CC(CC(C)OO)O[O](91) <=> [O]O(13) + CC=CC(C)OO(88) origin: HO2_Elimination_from_PeroxyRadical
rxn: CC(CC(C)OO)O[O](91) <=> [O]O(13) + C=CCC(C)OO(89) origin: HO2_Elimination_from_PeroxyRadical
rxn: CC([CH]C(C)OO)OO(96) <=> CC(CC(C)OO)O[O](91) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [CH2]C(CC(C)OO)OO(97) origin: intra_H_migration
rxn: [CH2]C(CC(C)OO)OO(97) <=> CC(CC(C)OO)O[O](91) origin: intra_H_migration
rxn: [H](8) + [OH](25) <=> O(42) origin: R_Recombination
rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](91) <=> CC=CCC(16) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + [OH](25) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(100) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCC(C)[O](41) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCC(C)=O(31) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(100) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC([O])CC(44) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC(=O)CC(36) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: CCC[C](C)OO(55) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[C](CC)OO(59) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCCC[O](79) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCCC=O(62) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: CCCCCO[O](61) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCCCO(100) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=CCCC(17) + CC(CC(C)OO)O[O](91) <=> [CH2]C=CCC(71) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=[C]CCC(73) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCCCO(100) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: CC[CH]CCOO(64) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: CC(CC(C)OO)O[O](91) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC([O])CC(C)OO(99) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](91) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: [C-]#[O+](102) + CCC(C)OO(52) <=> CC(=O)CC(C)OO(95) origin: 1,2_Insertion_CO
rxn: [CH2](3) + CC(=O)CCOO(103) <=> CC(=O)CC(C)OO(95) origin: 1,2_Insertion_carbene
rxn: C=C(C)OC(C)OO(104) <=> CC(=O)CC(C)OO(95) origin: 1,3_sigmatropic_rearrangement
rxn: CC(O)=CC(C)OO(105) <=> CC(=O)CC(C)OO(95) origin: Ketoenol
rxn: C=C(O)CC(C)OO(106) <=> CC(=O)CC(C)OO(95) origin: Ketoenol
rxn: CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(107) origin: Korcek_step1
rxn: [OH](25) + CC(=O)CC(C)[O](108) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [O]O(13) + C[CH]CC(C)=O(109) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + CC(=O)CC(C)O[O](110) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: C[CH]OO(53) + C=C(C)[O](111) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [CH3](10) + CC(=O)C[CH]OO(112) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + C[C](CC(C)=O)OO(113) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: C[C]=O(114) + [CH2]C(C)OO(56) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + CC([O])=CC(C)OO(115) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)=O)OO(116) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [CH3](10) + CC(C[C]=O)OO(117) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + C=C([O])CC(C)OO(118) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: CC(=O)CC(C)OO(95) <=> C=COO(120) + C=C(C)O(119) origin: Retroene
rxn: [CH2](3) + CC(CCOO)OO(121) <=> CC(CC(C)OO)OO(98) origin: 1,2_Insertion_carbene
rxn: [OH](25) + CC([O])CC(C)OO(99) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + CC(CC(C)OO)O[O](91) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: C[CH]OO(53) + [CH2]C(C)OO(56) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [CH3](10) + CC(C[CH]OO)OO(122) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + C[C](CC(C)OO)OO(123) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + CC([CH]C(C)OO)OO(96) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)OO)OO(97) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [O]O(13) + CC(=O)CC(C)O[O](110) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C[C](CC(C)=O)OO(113) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + CC([O])=CC(C)OO(115) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)=O)OO(116) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C=C([O])CC(C)OO(118) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C[C](CC(C)OO)OO(123) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [O]O(13) + CC([CH]C(C)OO)OO(96) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)OO)OO(97) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](110) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(113) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(115) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(118) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + pentane(2) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(134) origin: R_Recombination
rxn: oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: OO(23) + CC(=O)CC(C)O[O](110) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + C[C](CC(C)=O)OO(113) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + CC([O])=CC(C)OO(115) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CC(C)=O)OO(116) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: OO(23) + C[C](CC(C)OO)OO(123) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: OO(23) + CC([CH]C(C)OO)OO(96) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CC(C)OO)OO(97) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(135) origin: R_Recombination
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(CC(C)OO)O[O](91) <=> CC=CCC(16) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](110) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(113) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(115) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(118) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + pentane(2) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)O[O](20) <=> CCCC(C)=O(31) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) <=> CC([O])=CC(C)OO(115) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)O[O](22) <=> CCCC(C)=O(31) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](110) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(113) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(115) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(118) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)[O](108) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[C](C)OO(55) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[C](C)OO(55) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]C(CCC)OO(33) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]C(CCC)OO(33) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)OO(24) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)O[O](20) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)[O](108) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)O[O](110) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)O[O](22) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[C](CC)OO(59) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[C](CC)OO(59) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(CC)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)OO(27) + CC(CC(C)OO)OO(98) <=> O(42) + CCC(CC)O[O](22) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CC(CC(C)OO)OO(98) <=> O(42) + CCC([O])CC(44) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + C=CCCC(17) <=> O(42) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> O(42) + C=[C]CCC(73) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> [CH2]C(O)CCC(130) origin: R_Addition_MultipleBond
rxn: [OH](25) + C=CCCC(17) <=> CCC[CH]CO(136) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](110) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(116) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(123) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + [CH2]C(CC(C)OO)OO(97) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)[O](41) <=> O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCCCO(100) origin: Peroxyl_Termination
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(115) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CCCCCOO(78) <=> CCCCCO[O](61) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCCCCOO(78) <=> CCCCCO[O](61) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCCCOO(78) <=> CCCCCO[O](61) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: C=CC[CH]C(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CC[CH]C(69) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=CCC(71) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=CCC(71) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCC=C(72) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCC=C(72) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CCC(73) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CCC(73) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCCC(74) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCCC(74) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[C](CC(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC([CH]C(C)OO)OO(96) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(97) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(96) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(97) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]CCC=C(72) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: OO(23) + CC(=O)CC(C)OO(95) <=> [O]O(13) + O(42) + CC(=O)CC(C)[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(=O)CC(C)OO(95) <=> [OH](25) + O(42) + CC(=O)CC(C)O[O](110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[C](O)CC(C)OO(133) <=> OO(23) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [O]O(13) + CC([O])CC(C)OO(99) <=> OO(23) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: OO(23) + CC(CC(C)OO)OO(98) <=> [O]O(13) + O(42) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](108) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(64) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(64) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[CH]COO(63) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[CH]COO(63) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(65) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(65) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCCOO(66) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCCOO(66) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCOO(78) + CC(CC(C)OO)OO(98) <=> O(42) + CCCCCO[O](61) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CC(CC(C)OO)OO(98) <=> O(42) + CCCCC[O](79) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)O[O](91) <=> CC=CC(C)OO(88) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)OO(89) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC(=O)CC(C)O[O](110) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C[C](CC(C)=O)OO(113) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C=C([O])CC(C)OO(118) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC([O])=CC(C)OO(115) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) <=> CCCC(C)=O(31) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [OH](25) + C[C](O)CC(C)OO(133) <=> O(42) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [OH](25) + CC([O])CC(C)OO(99) <=> O(42) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [OH](25) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)[O](108) + CC(=O)CC(C)O[O](110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)O[O](110) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)O[O](110) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)[O](108) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[C](O)CC(C)OO(133) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[C](O)CC(C)OO(133) + C[C](CC(C)OO)OO(123) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[C](O)CC(C)OO(133) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[C](O)CC(C)OO(133) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + C[C](CC(C)OO)OO(123) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> CC(=O)CC(C)O[O](110) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> C[C](CC(C)=O)OO(113) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> CC([O])=CC(C)OO(115) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> [CH2]C(CC(C)=O)OO(116) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> C=C([O])CC(C)OO(118) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(CC(C)OO)OO(98) + CC(CC(C)OO)OO(98) <=> O(42) + CC([O])CC(C)OO(99) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> [CH2]C(CC(C)OO)OO(97) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: [O]OO(138) + CCCC(C)O[O](20) <=> oxygen(1) + [O]O(13) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)OO[O](48) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCC(CC)OO[O](49) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CCCCCOO[O](139) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: [O]OO(138) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + OO(23) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCCCOO[O](139) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: CC(=O)CC(C)OO[O](140) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: OO(23) + OOO(141) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(141) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(135) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(141) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(142) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(141) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(143) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCCC(C)OOO(135) <=> O(42) + CCCC(C)O[O](20) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(135) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCC(CC)OOO(142) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(135) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCCCCOOO(143) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OOO(135) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(142) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(142) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(143) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OOO(142) + CC(CC(C)OO)OO(98) <=> O(42) + CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(143) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOOO(143) + CC(CC(C)OO)OO(98) <=> O(42) + CCCCCO[O](61) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2](3) + C[CH2](6) <=> [CH2]CC(5) origin: 1,2_Insertion_carbene
rxn: [CH2]CC(5) <=> [H](8) + C=CC(18) origin: R_Addition_MultipleBond
rxn: [CH3](10) + C=C(50) <=> [CH2]CC(5) origin: R_Addition_MultipleBond
rxn: C[CH]C(144) <=> [CH2]CC(5) origin: intra_H_migration
rxn: [C-]#[O+](102) + C(145) <=> CC=O(126) origin: 1,2_Insertion_CO
rxn: C=CO(146) <=> CC=O(126) origin: Ketoenol
rxn: [CH]=O(147) + [CH3](10) <=> CC=O(126) origin: R_Recombination
rxn: [H](8) + C=C[O](148) <=> CC=O(126) origin: R_Recombination
rxn: [H](8) + C[C]=O(114) <=> CC=O(126) origin: R_Recombination
rxn: [CH2](3) + [CH2]CCCO(149) <=> [CH2]CCC(C)O(132) origin: 1,2_Insertion_carbene
rxn: O(42) + [CH2]CC=CC(150) <=> [CH2]CCC(C)O(132) origin: 1,3_Insertion_ROR
rxn: O(42) + [CH2]CCC=C(72) <=> [CH2]CCC(C)O(132) origin: 1,3_Insertion_ROR
rxn: [CH2]CO(151) + C=CC(18) <=> [CH2]CCC(C)O(132) origin: 1,3_Insertion_ROR
rxn: [H](8) + C=CCC(C)O(152) <=> [CH2]CCC(C)O(132) origin: R_Addition_MultipleBond
rxn: C=C(50) + [CH2]C(C)O(153) <=> [CH2]CCC(C)O(132) origin: R_Addition_MultipleBond
rxn: [CH2]CCC(C)O(132) <=> C[CH]CC(C)O(131) origin: intra_H_migration
rxn: [CH2]CCC(C)O(132) <=> CC[CH]C(C)O(129) origin: intra_H_migration
rxn: [CH2]CCC(C)O(132) <=> CCC[C](C)O(128) origin: intra_H_migration
rxn: [CH2]C(O)CCC(130) <=> [CH2]CCC(C)O(132) origin: intra_H_migration
rxn: [O]O(13) + C=C[O](148) <=> oxygen(1) + CC=O(126) origin: H_Abstraction
rxn: oxygen(1) + CC=O(126) <=> [O]O(13) + C[C]=O(114) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> CC(O)CCCO[O](155) origin: R_Recombination
rxn: C[CH]O(157) + CC[CH]CC(7) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: CC[O](158) + CC[CH]CC(7) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]CCC(11) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: CC[O](158) + C[CH]CCC(11) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCCC(12) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCCC(12) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + CC=CCC(16) origin: Disproportionation
rxn: CC=O(126) + C[CH]CCC(11) <=> C=C[O](148) + pentane(2) origin: H_Abstraction
rxn: CC=O(126) + C[CH]CCC(11) <=> C[C]=O(114) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: oxygen(1) + C[CH]O(157) <=> [O]O(13) + CC=O(126) origin: Disproportionation
rxn: oxygen(1) + CC[O](158) <=> [O]O(13) + CC=O(126) origin: Disproportionation
rxn: CC(O)O[O](160) <=> [O]O(13) + CC=O(126) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CC=O(126) <=> OO(23) + C=C[O](148) origin: H_Abstraction
rxn: [O]O(13) + CC=O(126) <=> OO(23) + C[C]=O(114) origin: H_Abstraction
rxn: [O]O(13) + CC=O(126) <=> C[CH]OOO(161) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=O(126) <=> CC([O])OO(162) origin: R_Addition_MultipleBond
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> CC(O)CCCOO(163) origin: R_Recombination
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(156) + CC=CCC(16) origin: Disproportionation
rxn: CC=O(126) + CC[CH]CC(7) <=> C=C[O](148) + pentane(2) origin: H_Abstraction
rxn: CC=O(126) + CC[CH]CC(7) <=> C[C]=O(114) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C=C[O](148) + CCCC(C)OO(24) <=> CC=O(126) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[C]=O(114) + CCCC(C)OO(24) <=> CC=O(126) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=C[O](148) + CCC(CC)OO(27) <=> CC=O(126) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[C]=O(114) + CCC(CC)OO(27) <=> CC=O(126) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CCCC(12) <=> C=C[O](148) + pentane(2) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CCCC(12) <=> C[C]=O(114) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: CCC(156) + [CH2]C(CCC)OO(33) <=> [CH2]CC(5) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCC(C)OO(35) <=> [CH2]CC(5) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]O(157) + CCCC(C)O[O](20) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + CCCC(C)O[O](20) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + CCC[C](C)OO(55) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + CCC[C](C)OO(55) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + CC[CH]C(C)OO(32) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + CC[CH]C(C)OO(32) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]CC(C)OO(34) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + C[CH]CC(C)OO(34) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(CCC)OO(33) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(CCC)OO(33) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCC(C)OO(35) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCC(C)OO(35) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(32) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: CCC(156) + [CH2]CC(CC)OO(38) <=> [CH2]CC(5) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]O(157) + CCC(CC)O[O](22) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + CCC(CC)O[O](22) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]O(157) + CC[C](CC)OO(59) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + CC[C](CC)OO(59) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]C(CC)OO(37) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + C[CH]C(CC)OO(37) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CC(CC)OO(38) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + [CH2]CC(CC)OO(38) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: [OH](25) + [CH2]CC(5) <=> CCCO(164) origin: R_Recombination
rxn: [OH](25) + CC=O(126) <=> O(42) + C=C[O](148) origin: H_Abstraction
rxn: [OH](25) + CC=O(126) <=> O(42) + C[C]=O(114) origin: H_Abstraction
rxn: [OH](25) + CC=O(126) <=> C[CH]OO(53) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC=O(126) <=> CC([O])O(165) origin: R_Addition_MultipleBond
rxn: C=C[O](148) + CCCCCOO(78) <=> CC=O(126) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C]=O(114) + CCCCCOO(78) <=> CC=O(126) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(156) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(156) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCC=C(72) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: CCC(156) + C=[C]CCC(73) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: CCC(156) + [CH]=CCCC(74) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: C[CH]O(157) + C=CC[CH]C(69) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + C=CC[CH]C(69) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C=CCC(71) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + [CH2]C=CCC(71) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCC=C(72) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCC=C(72) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + C=[C]CCC(73) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + C=[C]CCC(73) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + [CH]=CCCC(74) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + [CH]=CCCC(74) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C=C[O](148) + [CH2]CCCC(12) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[C]=O(114) + [CH2]CCCC(12) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C=C[O](148) + C[CH]CCC(11) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]CCC(11) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C=CCCC(17) + [CH2]CCC(C)O(132) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCC(C)O(132) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)O(46) <=> C=CCCC(17) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(17) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(17) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: [O]O(13) + C[CH]O(157) <=> OO(23) + CC=O(126) origin: Disproportionation
rxn: [O]O(13) + CC[O](158) <=> OO(23) + CC=O(126) origin: Disproportionation
rxn: OO(23) + [CH2]CCC(C)O(132) <=> [O]O(13) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCC[CH]COO(63) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCCOO(66) <=> [CH2]CC(5) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]O(157) + CCCCCO[O](61) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CCCCCO[O](61) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + CC[CH]CCOO(64) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CC[CH]CCOO(64) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + CCC[CH]COO(63) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CCC[CH]COO(63) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]CCCOO(65) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + C[CH]CCCOO(65) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + CCCC[CH]OO(84) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CCCC[CH]OO(84) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCCCOO(66) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCCCOO(66) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CCC[CH]COO(63) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> CCC(156) + CC=CC(C)OO(88) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> CCC(156) + C=CCC(C)OO(89) origin: Disproportionation
rxn: CC=O(126) + C[CH]CC(C)OO(34) <=> C=C[O](148) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC=O(126) + C[CH]CC(C)OO(34) <=> C[C]=O(114) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: C=C[O](148) + CC(CC(C)OO)OO(98) <=> CC=O(126) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[C]=O(114) + CC(CC(C)OO)OO(98) <=> CC=O(126) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [OH](25) + C[CH]O(157) <=> O(42) + CC=O(126) origin: Disproportionation
rxn: [OH](25) + CC[O](158) <=> O(42) + CC=O(126) origin: Disproportionation
rxn: [OH](25) + CCCC(C)O(46) <=> O(42) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + CC(=O)CC(C)O[O](110) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CCC(156) + [CH2]C(CC(C)=O)OO(116) <=> [CH2]CC(5) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: C[CH]O(157) + CC(=O)CC(C)O[O](110) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + CC(=O)CC(C)O[O](110) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + C[C](CC(C)=O)OO(113) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + C[C](CC(C)=O)OO(113) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + CC([O])=CC(C)OO(115) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + CC([O])=CC(C)OO(115) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(CC(C)=O)OO(116) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(CC(C)=O)OO(116) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + C=C([O])CC(C)OO(118) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + C=C([O])CC(C)OO(118) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[O](148) + C[C](O)CC(C)OO(133) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C]=O(114) + C[C](O)CC(C)OO(133) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[O](148) + CC([O])CC(C)OO(99) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C]=O(114) + CC([O])CC(C)OO(99) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> CC(=O)CC(C)O[O](110) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> C[C](CC(C)=O)OO(113) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> CC([O])=CC(C)OO(115) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCC(C)O(46) <=> CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> C=C([O])CC(C)OO(118) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: CCC(156) + [CH2]C(CC(C)OO)OO(97) <=> [CH2]CC(5) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: C[CH]O(157) + CC(CC(C)OO)O[O](91) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + CC(CC(C)OO)O[O](91) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]O(157) + C[C](CC(C)OO)OO(123) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + C[C](CC(C)OO)OO(123) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]O(157) + CC([CH]C(C)OO)OO(96) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + CC([CH]C(C)OO)OO(96) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(CC(C)OO)OO(97) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(CC(C)OO)OO(97) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)[O](41) <=> C=CC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)[O](41) <=> CCC(156) + CCCC(C)=O(31) origin: Disproportionation
rxn: CC=O(126) + CCCC(C)[O](41) <=> C=C[O](148) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC=O(126) + CCCC(C)[O](41) <=> C[C]=O(114) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + [CH2]CCC(C)O(132) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: CC=O(126) + [CH2]CC(5) <=> C=C[O](148) + CCC(156) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CC(5) <=> C[C]=O(114) + CCC(156) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CC(5) <=> C[CH]OCCC(166) origin: R_Addition_MultipleBond
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> C=CC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: CC=O(126) + CC=O(126) <=> CC1OOC1C(167) origin: 2+2_cycloaddition
rxn: C=C[O](148) + C[CH]O(157) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C=C[O](148) + CC[O](158) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]O(157) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C[C]=O(114) + CC[O](158) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C=COOCC(168) <=> CC=O(126) + CC=O(126) origin: Retroene
rxn: C=COC(C)O(169) <=> CC=O(126) + CC=O(126) origin: Retroene
rxn: CC=O(126) + [CH2]CCC(C)O(132) <=> C=C[O](148) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CCC(C)O(132) <=> C[C]=O(114) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CCCC(C)O(46) origin: Disproportionation
rxn: CCO[O](170) + CCCC(C)OO[O](48) <=> oxygen(1) + CC=O(126) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCO[O](170) + CCC(CC)OO[O](49) <=> oxygen(1) + CC=O(126) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: [O]OO(138) + CCO[O](170) <=> oxygen(1) + OO(23) + CC=O(126) origin: Peroxyl_Termination
rxn: CCO[O](170) + CCCCCOO[O](139) <=> oxygen(1) + CC=O(126) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: [O]O(13) + CCO[O](170) <=> oxygen(1) + O(42) + CC=O(126) origin: Peroxyl_Termination
rxn: CCO[O](170) + CC(=O)CC(C)OO[O](140) <=> oxygen(1) + CC=O(126) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: [CH2](3) + C=C(50) <=> C=CC(18) origin: 1,2_Insertion_carbene
rxn: [CH3](10) + [CH]=C(70) <=> C=CC(18) origin: R_Recombination
rxn: [H](8) + [CH2]C=C(67) <=> C=CC(18) origin: R_Recombination
rxn: [H](8) + C=[C]C(171) <=> C=CC(18) origin: R_Recombination
rxn: [H](8) + [CH]=CC(172) <=> C=CC(18) origin: R_Recombination
rxn: C[C]C(173) <=> C=CC(18) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]CC(174) <=> C=CC(18) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH2](3) + CC(175) <=> CCC(156) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC(175) <=> CCC(156) origin: 1,2_Insertion_carbene
rxn: [CH3](10) + C[CH2](6) <=> CCC(156) origin: R_Recombination
rxn: [H](8) + C[CH]C(144) <=> CCC(156) origin: R_Recombination
rxn: [H](8) + [CH2]CC(5) <=> CCC(156) origin: R_Recombination
rxn: [CH2](3) + CCO[O](170) <=> CCCO[O](154) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCO[O](170) <=> CCCO[O](154) origin: 1,2_Insertion_carbene
rxn: CCCO[O](154) <=> CC[CH]OO(58) origin: intra_H_migration
rxn: CCCO[O](154) <=> C[CH]COO(176) origin: intra_H_migration
rxn: CCCO[O](154) <=> [CH2]CCOO(81) origin: intra_H_migration
rxn: [O]O(13) + [CH2]C=C(67) <=> oxygen(1) + C=CC(18) origin: H_Abstraction
rxn: [O]O(13) + C=[C]C(171) <=> oxygen(1) + C=CC(18) origin: H_Abstraction
rxn: oxygen(1) + C=CC(18) <=> [O]O(13) + [CH]=CC(172) origin: H_Abstraction
rxn: oxygen(1) + CCC(156) <=> [O]O(13) + C[CH]C(144) origin: H_Abstraction
rxn: oxygen(1) + CCCO[O](154) <=> CCCOOO[O](177) origin: R_Recombination
rxn: C[CH]C(144) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: C=CC(18) + C[CH]CCC(11) <=> [CH2]C=C(67) + pentane(2) origin: H_Abstraction
rxn: C=[C]C(171) + pentane(2) <=> C=CC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CC(172) + pentane(2) <=> C=CC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH]C(144) + pentane(2) <=> CCC(156) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CCC(11) <=> CCCOO(159) + CC=CCC(16) origin: Disproportionation
rxn: oxygen(1) + C[CH]C(144) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: CC(C)O[O](178) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: OO(23) + [CH2]C=C(67) <=> [O]O(13) + C=CC(18) origin: H_Abstraction
rxn: OO(23) + C=[C]C(171) <=> [O]O(13) + C=CC(18) origin: H_Abstraction
rxn: OO(23) + [CH]=CC(172) <=> [O]O(13) + C=CC(18) origin: H_Abstraction
rxn: [O]O(13) + C=CC(18) <=> [CH2]C(C)OO(56) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=CC(18) <=> C[CH]COO(176) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCC(156) <=> OO(23) + C[CH]C(144) origin: H_Abstraction
rxn: [O]O(13) + CCCO[O](154) <=> CCCOOOO(181) origin: R_Recombination
rxn: C=CC(18) + CC[CH]CC(7) <=> [CH2]C=C(67) + pentane(2) origin: H_Abstraction
rxn: C=[C]C(171) + pentane(2) <=> C=CC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CC(172) + pentane(2) <=> C=CC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH]C(144) + pentane(2) <=> CCC(156) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCO[O](154) + CC[CH]CC(7) <=> CCCOO(159) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=C(67) + CCCC(C)OO(24) <=> C=CC(18) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=[C]C(171) + CCCC(C)OO(24) <=> C=CC(18) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCC(C)OO(24) <=> C=CC(18) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]C(144) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCCO(164) + CCCC(C)=O(31) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC=O(180) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: [CH2]C=C(67) + CCC(CC)OO(27) <=> C=CC(18) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]C(171) + CCC(CC)OO(27) <=> C=CC(18) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CC(172) + CCC(CC)OO(27) <=> C=CC(18) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[CH]C(144) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCCO[O](154) + CCC(CC)O[O](22) <=> oxygen(1) + CCC[O](179) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCC(CC)O[O](22) <=> oxygen(1) + CCCO(164) + CCC(=O)CC(36) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCC(CC)O[O](22) <=> oxygen(1) + CCC=O(180) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: C=CC(18) + [CH2]CCCC(12) <=> [CH2]C=C(67) + pentane(2) origin: H_Abstraction
rxn: C=[C]C(171) + pentane(2) <=> C=CC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CC(172) + pentane(2) <=> C=CC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCC(12) <=> C[CH]C(144) + pentane(2) origin: H_Abstraction
rxn: C[CH]C(144) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[C](C)OO(55) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + CCC[C](C)OO(55) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]C(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + CC[CH]C(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C(CCC)OO(33) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C(CCC)OO(33) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)OO(35) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCC(C)OO(35) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCOO(159) + CCC[C](C)OO(55) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + CC[CH]C(C)OO(32) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]C(CCC)OO(33) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC(C)OO(35) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]C(144) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + CC[C](CC)OO(59) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(144) + CC[C](CC)OO(59) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]C(CC)OO(37) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]C(CC)OO(37) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CC(CC)OO(38) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CC(CC)OO(38) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCOO(159) + CC[C](CC)OO(59) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]C(CC)OO(37) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CC(CC)OO(38) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]C=C(67) + CCCCCOO(78) <=> C=CC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]C(171) + CCCCCOO(78) <=> C=CC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCCCOO(78) <=> C=CC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[CH]C(144) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61) origin: H_Abstraction
rxn: CCCO[O](154) + CCCCCO[O](61) <=> oxygen(1) + CCC[O](179) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCCCO[O](61) <=> oxygen(1) + CCCO(164) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCCCO[O](61) <=> oxygen(1) + CCC=O(180) + CCCCCO(100) origin: Peroxyl_Termination
rxn: [CH2]CC(5) + C=CC[CH]C(69) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + C=CC[CH]C(69) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C=CCC(71) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C=CCC(71) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC=C(72) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCC=C(72) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + C=[C]CCC(73) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + C=[C]CCC(73) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + [CH]=CCCC(74) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH]=CCCC(74) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]C=C(67) + [CH2]CCCC(12) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C=[C]C(171) + [CH2]CCCC(12) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=CC(172) + [CH2]CCCC(12) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]C=C(67) + C[CH]CCC(11) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C=[C]C(171) + C[CH]CCC(11) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=CC(172) + C[CH]CCC(11) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: CCCOO(159) + C=CC[CH]C(69) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: CCCO[O](154) + C=CCCC(17) <=> CCCOO(159) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC=C(72) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: CCCOO(159) + C=[C]CCC(73) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: CCCOO(159) + [CH]=CCCC(74) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C(144) <=> OO(23) + C=CC(18) origin: Disproportionation
rxn: C[CH]C(144) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CCOO(64) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + CC[CH]CCOO(64) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[CH]COO(63) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + CCC[CH]COO(63) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCCOO(65) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CCCOO(65) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC[CH]OO(84) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + CCCC[CH]OO(84) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCCOO(66) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCCCOO(66) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: CCCOO(159) + CC[CH]CCOO(64) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + CCC[CH]COO(63) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CCCOO(65) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + CCCC[CH]OO(84) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCCOO(66) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]C(144) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CC(C)OO(34) <=> CCCOO(159) + CC=CC(C)OO(88) origin: Disproportionation
rxn: CCCO[O](154) + C[CH]CC(C)OO(34) <=> CCCOO(159) + C=CCC(C)OO(89) origin: Disproportionation
rxn: [CH2]C=C(67) + CC(CC(C)OO)OO(98) <=> C=CC(18) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=[C]C(171) + CC(CC(C)OO)OO(98) <=> C=CC(18) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH]=CC(172) + CC(CC(C)OO)OO(98) <=> C=CC(18) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[CH]C(144) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CCCO[O](154) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC[O](179) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCO(164) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC=O(180) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: O(42) + C=CC(18) <=> CCCO(164) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CC(18) <=> CC(C)O(182) origin: 1,3_Insertion_ROR
rxn: [OH](25) + C[CH]C(144) <=> O(42) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CC(=O)CC(C)O[O](110) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + CC(=O)CC(C)O[O](110) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + C[C](CC(C)=O)OO(113) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + C[C](CC(C)=O)OO(113) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + CC([O])=CC(C)OO(115) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + CC([O])=CC(C)OO(115) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C(CC(C)=O)OO(116) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C(CC(C)=O)OO(116) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + C=C([O])CC(C)OO(118) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + C=C([O])CC(C)OO(118) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=C(67) + C[C](O)CC(C)OO(133) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]C(171) + C[C](O)CC(C)OO(133) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CC(172) + C[C](O)CC(C)OO(133) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=C(67) + CC([O])CC(C)OO(99) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]C(171) + CC([O])CC(C)OO(99) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CC(172) + CC([O])CC(C)OO(99) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + C[C](O)CC(C)OO(133) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + C[C](O)CC(C)OO(133) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + CC([O])CC(C)OO(99) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + CC([O])CC(C)OO(99) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCCOO(159) + CC(=O)CC(C)O[O](110) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: CCCOO(159) + C[C](CC(C)=O)OO(113) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: CCCO[O](154) + CC(=O)CC(C)OO(95) <=> CCCOO(159) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]C(CC(C)=O)OO(116) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: CCCOO(159) + C=C([O])CC(C)OO(118) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: C[CH]C(144) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + C[C](CC(C)OO)OO(123) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]C(144) + C[C](CC(C)OO)OO(123) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + CC([CH]C(C)OO)OO(96) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]C(144) + CC([CH]C(C)OO)OO(96) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C(CC(C)OO)OO(97) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C(CC(C)OO)OO(97) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCCOO(159) + C[C](CC(C)OO)OO(123) <=> CCCO[O](154) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCOO(159) + CC([CH]C(C)OO)OO(96) <=> CCCO[O](154) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]C(CC(C)OO)OO(97) <=> CCCO[O](154) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(156) <=> C[CH]C(144) + CCC(156) origin: H_Abstraction
rxn: CC=O(126) + C=CC(18) <=> CC1COC1C(183) origin: 2+2_cycloaddition
rxn: CC=O(126) + C=CC(18) <=> CC1CC(C)O1(87) origin: 2+2_cycloaddition
rxn: C=C[O](148) + [CH2]CC(5) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C=C[O](148) + C[CH]C(144) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[C]=O(114) + [CH2]CC(5) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]C(144) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C=C(67) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[CH]O(157) + C=[C]C(171) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[CH]O(157) + [CH]=CC(172) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: CC[O](158) + [CH2]C=C(67) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: CC[O](158) + C=[C]C(171) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: CC[O](158) + [CH]=CC(172) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C=COC(C)C(184) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: C=COCCC(185) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: C=CCOCC(186) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: C[CH]O(157) + C[CH]C(144) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CC(5) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: CC[O](158) + C[CH]C(144) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: CC[O](158) + [CH2]CC(5) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: C=C[O](148) + CCCOO(159) <=> CC=O(126) + CCCO[O](154) origin: H_Abstraction
rxn: C[C]=O(114) + CCCOO(159) <=> CC=O(126) + CCCO[O](154) origin: H_Abstraction
rxn: CC=O(126) + CCCO[O](154) <=> C[CH]OOOCCC(187) origin: R_Addition_MultipleBond
rxn: CC=O(126) + CCCO[O](154) <=> CCCOOC(C)[O](188) origin: R_Addition_MultipleBond
rxn: CCC(156) + [CH2]CCC(C)O(132) <=> C[CH]C(144) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCC(C)O(132) <=> [CH2]CC(5) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C=C(67) + [CH2]CC(5) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: [CH2]C=C(67) + C[CH]C(144) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: C=[C]C(171) + [CH2]CC(5) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: C=[C]C(171) + C[CH]C(144) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: [CH]=CC(172) + [CH2]CC(5) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: [CH]=CC(172) + C[CH]C(144) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]C(144) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: [CH2]C=C(67) + CCCOO(159) <=> C=CC(18) + CCCO[O](154) origin: H_Abstraction
rxn: C=[C]C(171) + CCCOO(159) <=> C=CC(18) + CCCO[O](154) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCOO(159) <=> C=CC(18) + CCCO[O](154) origin: H_Abstraction
rxn: C[CH]C(144) + CCCOO(159) <=> CCCO[O](154) + CCC(156) origin: H_Abstraction
rxn: CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC=O(180) + CCCO(164) origin: Peroxyl_Termination
rxn: [O]OO(138) + CCCOO[O](189) <=> oxygen(1) + [O]O(13) + CCCO[O](154) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCO[O](154) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCO[O](154) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCCCCOO[O](139) <=> oxygen(1) + CCCO[O](154) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCCOO[O](189) <=> oxygen(1) + CCCO[O](154) + CCCO[O](154) origin: Peroxyl_Disproportionation
rxn: CCCOO(159) + CCCC(C)OOO(135) <=> O(42) + CCCO[O](154) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CCCC(C)OO(24) <=> O(42) + CCCO[O](154) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCC(CC)OOO(142) <=> O(42) + CCCO[O](154) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CCC(CC)OO(27) <=> O(42) + CCCO[O](154) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCCCOOO(143) <=> O(42) + CCCO[O](154) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CCCCCOO(78) <=> O(42) + CCCO[O](154) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CC(CC(C)OO)OO(98) <=> O(42) + CCCO[O](154) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCOOO(190) <=> O(42) + CCCO[O](154) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2](3) + CC[O](158) <=> CCC[O](179) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC[O](158) <=> CCC[O](179) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCC=O(180) <=> CCC[O](179) origin: R_Addition_MultipleBond
rxn: CCC[O](179) <=> CC[CH]O(192) origin: intra_H_migration
rxn: C[CH]CO(193) <=> CCC[O](179) origin: intra_H_migration
rxn: [CH2]CCO(194) <=> CCC[O](179) origin: intra_H_migration
rxn: [CH2](3) + CCOO(195) <=> CCCOO(159) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCOO(195) <=> CCCOO(159) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCO[O](154) <=> CCCOO(159) origin: R_Recombination
rxn: [CH2]OO(82) + C[CH2](6) <=> CCCOO(159) origin: R_Recombination
rxn: [CH3](10) + [CH2]COO(80) <=> CCCOO(159) origin: R_Recombination
rxn: [H](8) + C[CH]COO(176) <=> CCCOO(159) origin: R_Recombination
rxn: [H](8) + CC[CH]OO(58) <=> CCCOO(159) origin: R_Recombination
rxn: [H](8) + [CH2]CCOO(81) <=> CCCOO(159) origin: R_Recombination
rxn: [CH2](3) + C=CCCO(196) <=> C=CCC(C)O(152) origin: 1,2_Insertion_carbene
rxn: O(42) + C=CC=CC(197) <=> C=CCC(C)O(152) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCC=C(198) <=> C=CCC(C)O(152) origin: 1,3_Insertion_ROR
rxn: C=CO(146) + C=CC(18) <=> C=CCC(C)O(152) origin: 1,3_Insertion_ROR
rxn: [OH](25) + C=CC[CH]C(69) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=CCC(C)[O](199) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: C[CH]O(157) + [CH2]C=C(67) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [CH3](10) + C=CC[CH]O(200) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=CC[C](C)O(201) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [CH]=C(70) + [CH2]C(C)O(153) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=C[CH]C(C)O(202) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + [CH2]C(O)CC=C(203) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=[C]CC(C)O(204) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + [CH]=CCC(C)O(205) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: C=CCC(C)O(152) <=> C=CO(146) + C=CC(18) origin: Retroene
rxn: C[C]CC(C)O(206) <=> C=CCC(C)O(152) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]CCC(C)O(207) <=> C=CCC(C)O(152) origin: Singlet_Carbene_Intra_Disproportionation
rxn: oxygen(1) + CCC[O](179) <=> CCCOO[O](189) origin: R_Recombination
rxn: [O]O(13) + C[CH]COO(176) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]OO(58) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCOO(81) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: CCC[O](179) + pentane(2) <=> CCCO(164) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC[O](179) + pentane(2) <=> CCCO(164) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC[O](179) + pentane(2) <=> CCCO(164) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCCO(164) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCCO(164) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]COO(176) + pentane(2) <=> CCCOO(159) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]OO(58) + pentane(2) <=> CCCOO(159) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CCOO(81) + pentane(2) <=> CCCOO(159) + C[CH]CCC(11) origin: H_Abstraction
rxn: [O]O(13) + CCC[O](179) <=> oxygen(1) + CCCO(164) origin: H_Abstraction
rxn: [O]O(13) + CCC[O](179) <=> CCCOOO(190) origin: R_Recombination
rxn: OO(23) + C[CH]COO(176) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: [O]O(13) + CCCOO(159) <=> OO(23) + CC[CH]OO(58) origin: H_Abstraction
rxn: OO(23) + [CH2]CCOO(81) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: CCC[O](179) + CC[CH]CC(7) <=> CCCO(164) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]COO(176) + pentane(2) <=> CCCOO(159) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCOO(159) + CC[CH]CC(7) <=> CC[CH]OO(58) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCOO(81) + pentane(2) <=> CCCOO(159) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH]COO(176) + CCCC(C)OO(24) <=> CCCOO(159) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCC(C)OO(24) <=> CCCOO(159) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCC(C)OO(24) <=> CCCOO(159) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]COO(176) + CCC(CC)OO(27) <=> CCCOO(159) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCC(CC)OO(27) <=> CCCOO(159) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCC(CC)OO(27) <=> CCCOO(159) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> C[CH]COO(176) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> CC[CH]OO(58) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCOO(81) + pentane(2) <=> CCCOO(159) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + [CH2]C(CCC)OO(33) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + [CH2]CCC(C)OO(35) origin: H_Abstraction
rxn: C[CH]CC(C)O(131) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC[C](C)OO(55) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CCC[C](C)OO(55) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC[CH]C(C)OO(32) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC[CH]C(C)OO(32) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]C(CCC)OO(33) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]C(CCC)OO(33) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]CCC(C)OO(35) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]CCC(C)OO(35) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCCO[O](154) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)O(131) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC[C](CC)OO(59) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC[C](CC)OO(59) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]C(CC)OO(37) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[CH]C(CC)OO(37) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]CC(CC)OO(38) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]CC(CC)OO(38) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]COO(176) + CCCCCOO(78) <=> CCCOO(159) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCCCOO(78) <=> CCCOO(159) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCCCOO(78) <=> CCCOO(159) + CCCCCO[O](61) origin: H_Abstraction
rxn: CCC[O](179) + C=CCCC(17) <=> CCCO(164) + C=CC[CH]C(69) origin: H_Abstraction
rxn: CCC[O](179) + C=CCCC(17) <=> CCCO(164) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: CCC[O](179) + C=CCCC(17) <=> CCCO(164) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: CCCO(164) + C=[C]CCC(73) <=> CCC[O](179) + C=CCCC(17) origin: H_Abstraction
rxn: CCCO(164) + [CH]=CCCC(74) <=> CCC[O](179) + C=CCCC(17) origin: H_Abstraction
rxn: C[CH]COO(176) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]OO(58) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(81) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]COO(176) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]OO(58) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(81) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: C=CC[CH]C(69) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CC[CH]C(69) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C=CCC(71) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C=CCC(71) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]CCC=C(72) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]CCC=C(72) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CCC(73) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CCC(73) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCCC(74) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCCC(74) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)[O](199) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CC[C](C)O(201) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)[O](199) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CC[C](C)O(201) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [O]O(13) + CCCO(164) <=> OO(23) + CCC[O](179) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CCCCCO[O](61) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CCC[CH]COO(63) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: CCCOO(159) + CCCCCOO(78) <=> O(42) + CCCO[O](154) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)O(131) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC[CH]CCOO(64) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC[CH]CCOO(64) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC[CH]COO(63) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CCC[CH]COO(63) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CCCOO(65) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[CH]CCCOO(65) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC[CH]OO(84) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CCCC[CH]OO(84) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]CCCCOO(66) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]CCCCOO(66) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C=CC(18) + C[CH]CC(C)OO(34) <=> [CH2]C=C(67) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C=[C]C(171) + CCCC(C)OO(24) <=> C=CC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCC(C)OO(24) <=> C=CC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C[CH]COO(176) + CCCC(C)OO(24) <=> CCCOO(159) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCC(C)OO(24) <=> CCCOO(159) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCC(C)OO(24) <=> CCCOO(159) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C[CH]COO(176) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC[CH]OO(58) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [OH](25) + CCCO(164) <=> O(42) + CCC[O](179) origin: H_Abstraction
rxn: O(42) + C=CCC(C)O(152) <=> CC(O)CCCO(208) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCC(C)O(152) <=> CC(O)CC(C)O(209) origin: 1,3_Insertion_ROR
rxn: [OH](25) + C[CH]CC(C)O(131) <=> O(42) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + CC(=O)CC(C)O[O](110) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + [CH2]C(CC(C)=O)OO(116) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: CCCOO(159) + CC(=O)CC(C)OO(95) <=> O(42) + CCC[O](179) + CC(=O)CC(C)O[O](110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CC(=O)CC(C)OO(95) <=> O(42) + CCCO[O](154) + CC(=O)CC(C)[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCO[O](154) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]COO(176) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]OO(58) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCOO(81) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCCO[O](154) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]COO(176) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]OO(58) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCOO(81) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CCC(C)[O](199) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CC[C](C)O(201) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CCC(C)[O](199) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CC[C](C)O(201) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + [CH2]C(CC(C)OO)OO(97) origin: H_Abstraction
rxn: CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCCO[O](154) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)O(131) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[C](CC(C)OO)OO(123) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[C](CC(C)OO)OO(123) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC([CH]C(C)OO)OO(96) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC([CH]C(C)OO)OO(96) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]C(CC(C)OO)OO(97) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]C(CC(C)OO)OO(97) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(159) <=> C[CH]COO(176) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCOO(159) <=> CC[CH]OO(58) + CCC(156) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCC(156) <=> [CH2]CC(5) + CCCOO(159) origin: H_Abstraction
rxn: CC=O(126) + CCC[O](179) <=> C=C[O](148) + CCCO(164) origin: H_Abstraction
rxn: CC=O(126) + CCC[O](179) <=> C[C]=O(114) + CCCO(164) origin: H_Abstraction
rxn: CC=O(126) + CCC[O](179) <=> C[CH]OOCCC(210) origin: R_Addition_MultipleBond
rxn: CC=O(126) + CCC[O](179) <=> CCCOC(C)[O](211) origin: R_Addition_MultipleBond
rxn: C[CH]O(157) + CCCO[O](154) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]COO(176) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C[CH]O(157) + CC[CH]OO(58) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCOO(81) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + CCCO[O](154) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + C[CH]COO(176) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + CC[CH]OO(58) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCOO(81) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C=C[O](148) + [CH2]CCC(C)O(132) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=C[O](148) + C[CH]CC(C)O(131) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[C]=O(114) + [CH2]CCC(C)O(132) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]CC(C)O(131) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=CCC(C)[O](199) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=CC[C](C)O(201) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=C[CH]C(C)O(202) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(O)CC=C(203) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=[C]CC(C)O(204) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + [CH]=CCC(C)O(205) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=CCC(C)[O](199) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=CC[C](C)O(201) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=C[CH]C(C)O(202) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(O)CC=C(203) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=[C]CC(C)O(204) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + [CH]=CCC(C)O(205) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCCOO(159) + [CH2]CCC(C)O(132) <=> CCCO[O](154) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC(C)O(132) <=> C[CH]COO(176) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC(C)O(132) <=> CC[CH]OO(58) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCC(C)O(46) <=> CCCOO(159) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: C=CC(18) + CCC[O](179) <=> [CH2]C=C(67) + CCCO(164) origin: H_Abstraction
rxn: C=[C]C(171) + CCCO(164) <=> C=CC(18) + CCC[O](179) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCO(164) <=> C=CC(18) + CCC[O](179) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]COO(176) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]OO(58) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCOO(81) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + CCCO[O](154) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]COO(176) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + CC[CH]OO(58) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCOO(81) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + CCCO(164) <=> CCC[O](179) + CCC(156) origin: H_Abstraction
rxn: CCC[O](179) + CCC(156) <=> [CH2]CC(5) + CCCO(164) origin: H_Abstraction
rxn: C[CH]C(144) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CC(C)O(131) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)O(131) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]COO(176) + CCCOO(159) <=> CCCO[O](154) + CCCOO(159) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCOO(159) <=> CCCO[O](154) + CCCOO(159) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCOO(159) <=> CCCO[O](154) + CCCOO(159) origin: H_Abstraction
rxn: CCC[O](179) + CCC[O](179) <=> CCC=O(180) + CCCO(164) origin: Disproportionation
rxn: CCC[O](179) + CCCOO(159) <=> CCCO[O](154) + CCCO(164) origin: H_Abstraction
rxn: CCC[O](179) + CCCOO(159) <=> C[CH]COO(176) + CCCO(164) origin: H_Abstraction
rxn: CCC[O](179) + CCCOO(159) <=> CC[CH]OO(58) + CCCO(164) origin: H_Abstraction
rxn: CCC[O](179) + CCCOO(159) <=> [CH2]CCOO(81) + CCCO(164) origin: H_Abstraction
rxn: CCCC(C)OO[O](48) + CCCCCOO[O](139) <=> oxygen(1) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCOO(159) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCO[O](170) + CCCOO[O](189) <=> oxygen(1) + CC=O(126) + CCCOO(159) origin: Peroxyl_Termination
rxn: [C-]#[O+](102) + CC(175) <=> CCC=O(180) origin: 1,2_Insertion_CO
rxn: [CH2](3) + CC=O(126) <=> CCC=O(180) origin: 1,2_Insertion_carbene
rxn: C=COC(212) <=> CCC=O(180) origin: 1,3_sigmatropic_rearrangement
rxn: CC=CO(213) <=> CCC=O(180) origin: Ketoenol
rxn: [CH3](10) + C=C[O](148) <=> CCC=O(180) origin: R_Recombination
rxn: [CH]=O(147) + C[CH2](6) <=> CCC=O(180) origin: R_Recombination
rxn: [H](8) + CC=C[O](214) <=> CCC=O(180) origin: R_Recombination
rxn: [H](8) + [CH2]CC=O(215) <=> CCC=O(180) origin: R_Recombination
rxn: [H](8) + CC[C]=O(216) <=> CCC=O(180) origin: R_Recombination
rxn: [H][H](217) + [C-]#[O+](102) <=> C=O(191) origin: 1,2_Insertion_CO
rxn: [H](8) + [CH]=O(147) <=> C=O(191) origin: R_Recombination
rxn: [H](8) + C=C(50) <=> C[CH2](6) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=C[O](214) <=> oxygen(1) + CCC=O(180) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC=O(215) <=> oxygen(1) + CCC=O(180) origin: H_Abstraction
rxn: oxygen(1) + CCC=O(180) <=> [O]O(13) + CC[C]=O(216) origin: H_Abstraction
rxn: oxygen(1) + C=O(191) <=> [O]O(13) + [CH]=O(147) origin: H_Abstraction
rxn: oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(50) origin: Disproportionation
rxn: CCO[O](170) <=> oxygen(1) + C[CH2](6) origin: R_Recombination
rxn: CC[CH]O(192) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]CC(7) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[O](219) + CC[CH]CC(7) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CCC(11) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[O](219) + C[CH]CCC(11) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCCC(12) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[O](219) + [CH2]CCCC(12) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + pentane(2) <=> CC(175) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(175) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(175) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CCC(11) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(180) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CCC(11) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C=O(191) + C[CH]CCC(11) <=> [CH]=O(147) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + C[CH]CCC(11) <=> C=C(50) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(175) + CC=CCC(16) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(175) + C=CCCC(17) origin: Disproportionation
rxn: oxygen(1) + CC[CH]O(192) <=> [O]O(13) + CCC=O(180) origin: Disproportionation
rxn: CCC(O)O[O](220) <=> [O]O(13) + CCC=O(180) origin: HO2_Elimination_from_PeroxyRadical
rxn: OO(23) + CC=C[O](214) <=> [O]O(13) + CCC=O(180) origin: H_Abstraction
rxn: OO(23) + [CH2]CC=O(215) <=> [O]O(13) + CCC=O(180) origin: H_Abstraction
rxn: OO(23) + CC[C]=O(216) <=> [O]O(13) + CCC=O(180) origin: H_Abstraction
rxn: [O]O(13) + CCC=O(180) <=> CC[CH]OOO(221) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCC=O(180) <=> CCC([O])OO(222) origin: R_Addition_MultipleBond
rxn: oxygen(1) + [CH2]O(218) <=> [O]O(13) + C=O(191) origin: Disproportionation
rxn: oxygen(1) + C[O](219) <=> [O]O(13) + C=O(191) origin: Disproportionation
rxn: [O]OCO(223) <=> [O]O(13) + C=O(191) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + C=O(191) <=> OO(23) + [CH]=O(147) origin: H_Abstraction
rxn: [O]O(13) + C=O(191) <=> [CH2]OOO(224) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=O(191) <=> [O]COO(225) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C[CH2](6) <=> OO(23) + C=C(50) origin: Disproportionation
rxn: oxygen(1) + CC(175) <=> [O]O(13) + C[CH2](6) origin: H_Abstraction
rxn: [O]O(13) + C[CH2](6) <=> CCOO(195) origin: R_Recombination
rxn: CCC=O(180) + CC[CH]CC(7) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(180) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC=O(180) + CC[CH]CC(7) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C=O(191) + CC[CH]CC(7) <=> [CH]=O(147) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + CC[CH]CC(7) <=> C=C(50) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + CC[CH]CC(7) <=> CC(175) + CC=CCC(16) origin: Disproportionation
rxn: CC=C[O](214) + CCCC(C)OO(24) <=> CCC=O(180) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCC(C)OO(24) <=> CCC=O(180) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCC(C)OO(24) <=> CCC=O(180) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=O(191) + CCCC(C)O[O](20) <=> [CH]=O(147) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)O[O](20) <=> C=C(50) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC=C[O](214) + CCC(CC)OO(27) <=> CCC=O(180) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCC(CC)OO(27) <=> CCC=O(180) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[C]=O(216) + CCC(CC)OO(27) <=> CCC=O(180) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=O(191) + CCC(CC)O[O](22) <=> [CH]=O(147) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)O[O](22) <=> C=C(50) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC=O(180) + [CH2]CCCC(12) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(180) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC=O(180) + [CH2]CCCC(12) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C=O(191) + [CH2]CCCC(12) <=> [CH]=O(147) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + [CH2]CCCC(12) <=> C=C(50) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CCCC(12) <=> CC(175) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + CCC[C](C)OO(55) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC[C](C)OO(55) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + CC[CH]C(C)OO(32) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]C(C)OO(32) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C(CCC)OO(33) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C(CCC)OO(33) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCC(C)OO(35) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCC(C)OO(35) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CCCC(C)O[O](20) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CCCC(C)O[O](20) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CCC[C](C)OO(55) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CCC[C](C)OO(55) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]C(C)OO(32) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CC[CH]C(C)OO(32) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CC(C)OO(34) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + C[CH]CC(C)OO(34) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CCC)OO(33) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CCC)OO(33) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCC(C)OO(35) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + [CH2]CCC(C)OO(35) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(175) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(175) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(175) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(175) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC(175) + [CH2]C(CCC)OO(33) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(175) + [CH2]CCC(C)OO(35) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]O(192) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]O(192) + CC[C](CC)OO(59) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + CC[C](CC)OO(59) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]C(CC)OO(37) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + C[CH]C(CC)OO(37) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CC(CC)OO(38) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CC(CC)OO(38) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + CCC(CC)O[O](22) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + CCC(CC)O[O](22) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + CC[C](CC)OO(59) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + CC[C](CC)OO(59) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C(CC)OO(37) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + C[CH]C(CC)OO(37) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC(CC)OO(38) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + [CH2]CC(CC)OO(38) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC(175) + CCC(CC)O[O](22) <=> C[CH2](6) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(27) <=> CC(175) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(27) <=> CC(175) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(27) <=> CC(175) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CC=C[O](214) + CCCCCOO(78) <=> CCC=O(180) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCCCOO(78) <=> CCC=O(180) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCCCOO(78) <=> CCC=O(180) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=O(191) + CCCCCO[O](61) <=> [CH]=O(147) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCO[O](61) <=> C=C(50) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + C=CC[CH]C(69) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + C=CC[CH]C(69) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C=CCC(71) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C=CCC(71) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCC=C(72) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCC=C(72) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + C=[C]CCC(73) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + C=[C]CCC(73) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + [CH]=CCCC(74) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + [CH]=CCCC(74) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC=C[O](214) + [CH2]CCCC(12) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC=O(215) + [CH2]CCCC(12) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[C]=O(216) + [CH2]CCCC(12) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC=C[O](214) + C[CH]CCC(11) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[CH]CCC(11) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[C]=O(216) + C[CH]CCC(11) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + C=CC[CH]C(69) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + C=CC[CH]C(69) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C=CCC(71) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + [CH2]C=CCC(71) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCC=C(72) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + [CH2]CCC=C(72) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + C=[C]CCC(73) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + C=[C]CCC(73) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + [CH]=CCCC(74) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + [CH]=CCCC(74) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=O(147) + [CH2]CCCC(12) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=O(147) + C[CH]CCC(11) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[CH2](6) + C=CCCC(17) <=> CC(175) + C=CC[CH]C(69) origin: H_Abstraction
rxn: CC(175) + [CH2]C=CCC(71) <=> C[CH2](6) + C=CCCC(17) origin: H_Abstraction
rxn: CC(175) + [CH2]CCC=C(72) <=> C[CH2](6) + C=CCCC(17) origin: H_Abstraction
rxn: C[CH2](6) + C=CCCC(17) <=> CC(175) + C=[C]CCC(73) origin: H_Abstraction
rxn: C[CH2](6) + C=CCCC(17) <=> CC(175) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]O(192) <=> OO(23) + CCC=O(180) origin: Disproportionation
rxn: [O]O(13) + [CH2]O(218) <=> OO(23) + C=O(191) origin: Disproportionation
rxn: [O]O(13) + C[O](219) <=> OO(23) + C=O(191) origin: Disproportionation
rxn: [O]O(13) + CC(175) <=> OO(23) + C[CH2](6) origin: H_Abstraction
rxn: CC[CH]O(192) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + CC[CH]CCOO(64) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]CCOO(64) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + CCC[CH]COO(63) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CCC[CH]COO(63) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]CCCOO(65) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCCOO(65) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + CCCC[CH]OO(84) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CCCC[CH]OO(84) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCCCOO(66) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCCCOO(66) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CCCCCO[O](61) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CCCCCO[O](61) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]CCOO(64) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CC[CH]CCOO(64) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CCC[CH]COO(63) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CCC[CH]COO(63) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CCCOO(65) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + C[CH]CCCOO(65) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CCCC[CH]OO(84) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CCCC[CH]OO(84) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCCCOO(66) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + [CH2]CCCCOO(66) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: CC(175) + CCCCCO[O](61) <=> C[CH2](6) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + CCC[CH]COO(63) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CC(175) + [CH2]CCCCOO(66) <=> C[CH2](6) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CC(C)OO(34) <=> CC=C[O](214) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCC(C)OO(24) <=> CCC=O(180) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CC(C)OO(34) <=> CC[C]=O(216) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + C[CH]CC(C)OO(34) <=> C=C(50) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CC(C)OO(34) <=> CC(175) + CC=CC(C)OO(88) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CC(C)OO(34) <=> CC(175) + C=CCC(C)OO(89) origin: Disproportionation
rxn: CC=C[O](214) + CC(CC(C)OO)OO(98) <=> CCC=O(180) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CC(CC(C)OO)OO(98) <=> CCC=O(180) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC[C]=O(216) + CC(CC(C)OO)OO(98) <=> CCC=O(180) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH]=O(147) + CC(CC(C)OO)OO(98) <=> C=O(191) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)O[O](91) <=> C=C(50) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [OH](25) + CC[CH]O(192) <=> O(42) + CCC=O(180) origin: Disproportionation
rxn: [OH](25) + [CH2]O(218) <=> O(42) + C=O(191) origin: Disproportionation
rxn: [OH](25) + C[O](219) <=> O(42) + C=O(191) origin: Disproportionation
rxn: [OH](25) + CC(175) <=> O(42) + C[CH2](6) origin: H_Abstraction
rxn: CC[CH]O(192) + CC(=O)CC(C)O[O](110) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + CC(=O)CC(C)O[O](110) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + C[C](CC(C)=O)OO(113) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + C[C](CC(C)=O)OO(113) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + CC([O])=CC(C)OO(115) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + CC([O])=CC(C)OO(115) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C(CC(C)=O)OO(116) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C(CC(C)=O)OO(116) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + C=C([O])CC(C)OO(118) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + C=C([O])CC(C)OO(118) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC=C[O](214) + C[C](O)CC(C)OO(133) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[C](O)CC(C)OO(133) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[C]=O(216) + C[C](O)CC(C)OO(133) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC=C[O](214) + CC([O])CC(C)OO(99) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC=O(215) + CC([O])CC(C)OO(99) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[C]=O(216) + CC([O])CC(C)OO(99) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + CC(=O)CC(C)O[O](110) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + CC(=O)CC(C)O[O](110) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + C[C](CC(C)=O)OO(113) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + C[C](CC(C)=O)OO(113) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + CC([O])=CC(C)OO(115) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + CC([O])=CC(C)OO(115) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CC(C)=O)OO(116) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CC(C)=O)OO(116) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + C=C([O])CC(C)OO(118) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + C=C([O])CC(C)OO(118) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=O(147) + C[C](O)CC(C)OO(133) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=O(147) + CC([O])CC(C)OO(99) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(175) + CC(=O)CC(C)O[O](110) <=> C[CH2](6) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: C[CH2](6) + CC(=O)CC(C)OO(95) <=> CC(175) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: C[CH2](6) + CC(=O)CC(C)OO(95) <=> CC(175) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CC(175) + [CH2]C(CC(C)=O)OO(116) <=> C[CH2](6) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: C[CH2](6) + CC(=O)CC(C)OO(95) <=> CC(175) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: CC[CH]O(192) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[CH]O(192) + C[C](CC(C)OO)OO(123) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCC[O](179) + C[C](CC(C)OO)OO(123) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[CH]O(192) + CC([CH]C(C)OO)OO(96) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCC[O](179) + CC([CH]C(C)OO)OO(96) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C(CC(C)OO)OO(97) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C(CC(C)OO)OO(97) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + CC(CC(C)OO)O[O](91) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + CC(CC(C)OO)O[O](91) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + C[C](CC(C)OO)OO(123) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + C[C](CC(C)OO)OO(123) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + CC([CH]C(C)OO)OO(96) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + CC([CH]C(C)OO)OO(96) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CC(C)OO)OO(97) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CC(C)OO)OO(97) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(175) + CC(CC(C)OO)O[O](91) <=> C[CH2](6) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)OO(98) <=> CC(175) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)OO(98) <=> CC(175) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: CC(175) + [CH2]C(CC(C)OO)OO(97) <=> C[CH2](6) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC=O(126) + CCC=O(180) <=> CCC1OOC1C(226) origin: 2+2_cycloaddition
rxn: C=C[O](148) + CC[CH]O(192) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C=C[O](148) + CCC[O](179) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[C]=O(114) + CC[CH]O(192) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[C]=O(114) + CCC[O](179) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[CH]O(157) + CC=C[O](214) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CC=O(215) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[CH]O(157) + CC[C]=O(216) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: CC[O](158) + CC=C[O](214) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: CC[O](158) + [CH2]CC=O(215) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: CC[O](158) + CC[C]=O(216) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C=COOCCC(227) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: C=COC(O)CC(228) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: CC=COOCC(229) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: CC=COC(C)O(230) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: C=O(191) + CC=O(126) <=> CC1COO1(231) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + C=C[O](148) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: C[O](219) + C=C[O](148) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: [CH2]O(218) + C[C]=O(114) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: C[O](219) + C[C]=O(114) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: [CH]=O(147) + C[CH]O(157) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: [CH]=O(147) + CC[O](158) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: C=COOC(232) <=> C=O(191) + CC=O(126) origin: Retroene
rxn: C=COCO(233) <=> C=O(191) + CC=O(126) origin: Retroene
rxn: CC=O(126) + C[CH2](6) <=> C=C[O](148) + CC(175) origin: H_Abstraction
rxn: C[C]=O(114) + CC(175) <=> CC=O(126) + C[CH2](6) origin: H_Abstraction
rxn: CC=O(126) + C[CH2](6) <=> C[CH]OCC(234) origin: R_Addition_MultipleBond
rxn: CC=O(126) + C[CH2](6) <=> CCC(C)[O](125) origin: R_Addition_MultipleBond
rxn: [CH2]C=C(67) + CC[CH]O(192) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH2]C=C(67) + CCC[O](179) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: C=[C]C(171) + CC[CH]O(192) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: C=[C]C(171) + CCC[O](179) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH]=CC(172) + CC[CH]O(192) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH]=CC(172) + CCC[O](179) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC=C[O](214) + [CH2]CC(5) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + [CH2]CC(5) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + [CH2]CC(5) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC=C[O](214) + C[CH]C(144) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[CH]C(144) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + C[CH]C(144) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: C=O(191) + C=CC(18) <=> CC1CCO1(235) origin: 2+2_cycloaddition
rxn: C=O(191) + C=CC(18) <=> CC1COC1(236) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + [CH2]C=C(67) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + [CH2]C=C(67) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH2]O(218) + C=[C]C(171) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + C=[C]C(171) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH2]O(218) + [CH]=CC(172) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + [CH]=CC(172) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH]=O(147) + [CH2]CC(5) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH]=O(147) + C[CH]C(144) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C=CCOC(237) <=> C=O(191) + C=CC(18) origin: Retroene
rxn: C=CCCO(196) <=> C=O(191) + C=CC(18) origin: Retroene
rxn: CC(175) + [CH2]C=C(67) <=> C[CH2](6) + C=CC(18) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> CC(175) + C=[C]C(171) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> CC(175) + [CH]=CC(172) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> [CH2]C(C)CC(15) origin: R_Addition_MultipleBond
rxn: C[CH]C(144) + CC[CH]O(192) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: C[CH]C(144) + CCC[O](179) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]O(192) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C(144) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: C[O](219) + C[CH]C(144) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC(5) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: C[O](219) + [CH2]CC(5) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: CC(175) + C[CH]C(144) <=> C[CH2](6) + CCC(156) origin: H_Abstraction
rxn: C[CH2](6) + CCC(156) <=> CC(175) + [CH2]CC(5) origin: H_Abstraction
rxn: CC=C[O](214) + CCCOO(159) <=> CCC=O(180) + CCCO[O](154) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCOO(159) <=> CCC=O(180) + CCCO[O](154) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCOO(159) <=> CCC=O(180) + CCCO[O](154) origin: H_Abstraction
rxn: C[CH2](6) + CCCO[O](154) <=> C=C(50) + CCCOO(159) origin: Disproportionation
rxn: C[CH2](6) + CCCO[O](154) <=> CCCOOCC(238) origin: R_Recombination
rxn: CC[CH]O(192) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]COO(176) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CCC[O](179) + C[CH]COO(176) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CC[CH]O(192) + CC[CH]OO(58) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]OO(58) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCOO(81) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCOO(81) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + CCCO[O](154) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + CCCO[O](154) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]COO(176) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + C[CH]COO(176) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]OO(58) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + CC[CH]OO(58) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCOO(81) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + [CH2]CCOO(81) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: CC(175) + CCCO[O](154) <=> C[CH2](6) + CCCOO(159) origin: H_Abstraction
rxn: C[CH2](6) + CCCOO(159) <=> CC(175) + C[CH]COO(176) origin: H_Abstraction
rxn: C[CH2](6) + CCCOO(159) <=> CC(175) + CC[CH]OO(58) origin: H_Abstraction
rxn: CC(175) + [CH2]CCOO(81) <=> C[CH2](6) + CCCOO(159) origin: H_Abstraction
rxn: CC=C[O](214) + CC[CH]O(192) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: CC=C[O](214) + CCC[O](179) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + CC[CH]O(192) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + CCC[O](179) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + CC[CH]O(192) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + CCC[O](179) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: C=O(191) + CCC=O(180) <=> CCC1COO1(239) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + CC=C[O](214) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: C[O](219) + CC=C[O](214) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC=O(215) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: C[O](219) + [CH2]CC=O(215) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH2]O(218) + CC[C]=O(216) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: C[O](219) + CC[C]=O(216) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH]=O(147) + CC[CH]O(192) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH]=O(147) + CCC[O](179) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: CC=COOC(240) <=> C=O(191) + CCC=O(180) origin: Retroene
rxn: CC=COCO(241) <=> C=O(191) + CCC=O(180) origin: Retroene
rxn: C[CH2](6) + CCC=O(180) <=> CC(175) + CC=C[O](214) origin: H_Abstraction
rxn: CC(175) + [CH2]CC=O(215) <=> C[CH2](6) + CCC=O(180) origin: H_Abstraction
rxn: CC(175) + CC[C]=O(216) <=> C[CH2](6) + CCC=O(180) origin: H_Abstraction
rxn: C[CH2](6) + CCC=O(180) <=> CC[CH]OCC(242) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + CCC=O(180) <=> CCC([O])CC(44) origin: R_Addition_MultipleBond
rxn: C=O(191) + C=O(191) <=> C1COO1(243) origin: 2+2_cycloaddition
rxn: [CH]=O(147) + [CH2]O(218) <=> C=O(191) + C=O(191) origin: Disproportionation
rxn: [CH]=O(147) + C[O](219) <=> C=O(191) + C=O(191) origin: Disproportionation
rxn: [CH]=O(147) + CC(175) <=> C=O(191) + C[CH2](6) origin: H_Abstraction
rxn: C=O(191) + C[CH2](6) <=> [CH2]OCC(244) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + C[CH2](6) <=> C=C(50) + CC(175) origin: Disproportionation
rxn: C[CH2](6) + C[CH2](6) <=> CCCC(4) origin: R_Recombination
rxn: CCCO[O](154) + CCCC(C)OO[O](48) <=> oxygen(1) + CCC=O(180) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCC(C)OO[O](48) <=> oxygen(1) + C=O(191) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCC(CC)OO[O](49) <=> oxygen(1) + CCC=O(180) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: CO[O](245) + CCC(CC)OO[O](49) <=> oxygen(1) + C=O(191) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: [O]OO(138) + CCCO[O](154) <=> oxygen(1) + OO(23) + CCC=O(180) origin: Peroxyl_Termination
rxn: [O]OO(138) + CO[O](245) <=> oxygen(1) + OO(23) + C=O(191) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCCCOO[O](139) <=> oxygen(1) + CCC=O(180) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCCCOO[O](139) <=> oxygen(1) + C=O(191) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: [O]O(13) + CO[O](245) <=> oxygen(1) + O(42) + C=O(191) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CC(=O)CC(C)OO[O](140) <=> oxygen(1) + CCC=O(180) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CO[O](245) + CC(=O)CC(C)OO[O](140) <=> oxygen(1) + C=O(191) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCOO[O](189) <=> oxygen(1) + CCC=O(180) + CCCOO(159) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCOO[O](189) <=> oxygen(1) + C=O(191) + CCCOO(159) origin: Peroxyl_Termination

Errors occurred during edge comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:42
Current: Execution time (DD:HH:MM:SS): 00:00:00:30
Reference: Memory used: 2656.81 MB
Current: Memory used: 2100.42 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

Errors occurred during core comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Errors occurred during edge comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace: WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:08
Current: Execution time (DD:HH:MM:SS): 00:00:01:44
Reference: Memory used: 3624.92 MB
Current: Memory used: 2538.79 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

Errors occurred during core comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Errors occurred during edge comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace: WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:45
Current: Execution time (DD:HH:MM:SS): 00:00:00:32
Reference: Memory used: 2840.60 MB
Current: Memory used: 2287.53 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

Errors occurred during core comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Errors occurred during edge comparison ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Julia import failed, RMS reactors not available. Exception: No module named 'juliacall' Stacktrace:

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sevyharris force-pushed the update_parse_comments branch 6 times, most recently from 9ead539 to c20f0fc Compare April 24, 2025 21:21

sevyharris mentioned this pull request Apr 29, 2025

Unit tests rely on stale chemkin files and test database #2789

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sevyharris force-pushed the update_parse_comments branch 2 times, most recently from cb2fed7 to 3c08d08 Compare May 7, 2025 17:24

sevyharris added the Status: Ready for Review PR is complete and ready to be reviewed label May 7, 2025

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rwest requested a review from Copilot May 22, 2025 02:28

Copilot AI reviewed May 22, 2025

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sevyharris added 8 commits June 1, 2025 21:32

update kineticsTest to use new H Abstraction family in test database

d8ee73e

update kinetic comment parser for autogen trees

76bce5d

add comment parsing tests for autogenerated tree

b2cf2b5

update uncertaintyTest for new test database with autogen tree

872c543

update isotopesTest to use correct family templates

5dba805

correct Dispoportionation typo Copilot found

3f21082

rwest force-pushed the update_parse_comments branch from a022a7e to 3f21082 Compare June 2, 2025 01:32

Update comment parser for autogen trees #2787

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Update comment parser for autogen trees #2787

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Motivation or Problem:

This is step 1 for merging uncertainty tool into main

Description of Changes

Testing

Reviewer Tips

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github-actions bot commented Apr 29, 2025

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

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Round-trip Kinetics Testing Script

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github-actions bot commented May 7, 2025

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

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Pull Request Overview

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sevyharris commented May 22, 2025

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github-actions bot commented May 22, 2025

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

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github-actions bot commented Jun 2, 2025

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

sevyharris commented Apr 24, 2025 •

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sevyharris commented May 7, 2025 •

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