Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty


Administrative Links

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©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:   Methylcyclohexane1-C7H14
Reaction order:   1
Temperature:   800 - 2000 K
Pressure:  1.01E-2 - 101 bar
Rate expression:   4.38x1016 [s-1] (T/298 K)-0.16 e-379623 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
800 6.12E-9
900 3.41E-6
1000 5.35E-4
1100 3.35E-2
1200 1.05E0
1300 1.93E1
1400 2.35E2
1500 2.04E3
1600 1.35E4
1700 7.18E4
1800 3.17E5
1900 1.19E6
2000 3.93E6