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©NIST, 2013
Accessibility information
Author(s):   Zhang, F.; Wang, Z. D.; Wang, Z. H.; Zhang, L. D.; Li, Y. Y.; Qi, F.
Title:   Kinetics of Decomposition and Isomerization of Methylcyclohexane: Starting Point for Studying Monoalkylated Cyclohexanes Combustion
Journal:   Energy Fuels
Volume:   27
Page(s):   1679 - 1687
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013ZHA/WAN1679-1687

Reaction:   Methylcyclohexane·CH3 + Cyclohexyl
Reaction order:   1
Temperature:   800 - 2000 K
Pressure:  1.01E-2 - 101 bar
Rate expression:   1.33x1019 [s-1] (T/298 K)-3.20 e-361435 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   The temperature- and pressure-dependent kinetics of unimolecular reactions of methylcyclohexane including its dissociation and isomerization channels were computed by high-level quantum chemical calculations and Rice-Ramsperger-Kassel-Marcus / master equation simulations. Arrhenius expressions for individual pressures are given in Table 2 of the article. The quoted expression is for the high pressure limit.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
800 1.42E-6
900 4.08E-4
1000 3.65E-2
1100 1.40E0
1200 2.85E1
1300 3.58E2
1400 3.08E3
1500 1.96E4
1600 9.75E4
1700 3.97E5
1800 1.37E6
1900 4.10E6
2000 1.09E7