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Accessibility information
Author(s):   Guan, Y. L.; Yang, B. L.
Title:   Kinetic modeling for hydrogen-abstraction reaction of methylcyclohexane with the CH3 radical
Journal:   Chem. Eng. Sci.
Volume:   79
Page(s):   200 - 209
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012GUA/YAN200-209

Reaction:   Methylcyclohexane + ·CH3 → 3-methyl-cyclohexyl + CH4
Reaction order:   2
Temperature:   373 - 1600 K
Rate expression:   2.05x10-14 [cm3/molecule s] (T/298 K)3.01 e-29131 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction. Modified Arrhenius expressions are given separately for two reaction routes resulting in the same products.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
373 3.36E-18
400 7.81E-18
500 8.81E-17
600 4.91E-16
700 1.80E-15
800 5.02E-15
900 1.16E-14
1000 2.36E-14
1100 4.32E-14
1200 7.32E-14
1300 1.17E-13
1400 1.77E-13
1500 2.57E-13
1600 3.61E-13