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©NIST, 2013
Accessibility information
Author(s):   Chen, L.; Zhang, T. L.; Li, C. Y.; Wang, W. N.; Lu, J.; Wang, W. L.
Title:   Theoretical kinetic investigation of thermal decomposition of methylcyclohexane
Journal:   Comput. Theor. Chem.
Volume:   1026
Page(s):   38 - 45
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013CHE/ZHA38-45

Reaction:   Methylcyclohexane → ·CH2CH2CH2CH2CH2CH(·)CH3
Reaction order:   1
Temperature:   298 - 2000 K
Rate expression:   3.3x1015 [s-1] (T/298 K)1.17 e-321562 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
298 1.43E-41
300 3.43E-41
400 4.76E-27
500 1.55E-18
600 7.60E-13
700 9.08E-9
800 1.06E-5
900 2.62E-3
1000 2.18E-1
1100 8.19E0
1200 1.70E2
1300 2.23E3
1400 2.03E4
1500 1.39E5
1600 7.51E5
1700 3.34E6
1800 1.26E7
1900 4.17E7
2000 1.23E8