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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 → cyc-CH2CH2CH2CH2CH2C(·)(CH3) + CH4
Reaction order:   2
Temperature:   373 - 1600 K
Rate expression:   4.09x10-15 [cm3/molecule s] (T/298 K)2.96 e-22061 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
373 6.47E-18
400 1.29E-17
500 9.38E-17
600 3.89E-16
700 1.16E-15
800 2.76E-15
900 5.65E-15
1000 1.04E-14
1100 1.75E-14
1200 2.77E-14
1300 4.15E-14
1400 5.99E-14
1500 8.33E-14
1600 1.13E-13