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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 → ·CH2CH2CH(CH3)CH2CH2CH2·
Reaction order:   1
Temperature:   298 - 2000 K
Rate expression:   3.42x1015 [s-1] (T/298 K)2.39 e-322410 [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.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
298 1.05E-41
300 2.54E-41
400 5.46E-27
500 2.45E-18
600 1.56E-12
700 2.30E-8
800 3.22E-5
900 9.31E-3
1000 8.90E-1
1100 3.80E1
1200 8.82E2
1300 1.28E4
1400 1.29E5
1500 9.64E5
1600 5.66E6
1700 2.72E7
1800 1.11E8
1900 3.92E8
2000 1.23E9