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Accessibility information
Author(s):   Sirjean, B.;Glaude, P.A.;Ruiz-Lopez, M.F.;Fournet, R.
Title:   Detailed kinetic study of the ring opening of cycloalkanes by CBS-QB3 calculations
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   12693 - 12704
Year:   2006
Reference type:   Journal article
Squib:   2006SIR/GLA12693-12704

Reaction:   ·CH2CH2CH2CH2CH2· → Ethylcyclopropane
Reaction order:   1
Temperature:   600 - 2000 K
Pressure:  1.01 bar
Rate expression:   1.64x107 [s-1] (T/298 K)4.16 e-135687 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   None reported
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]
600 4.64E-4
700 4.29E-2
800 1.38E0
900 2.17E1
1000 2.06E2
1100 1.35E3
1200 6.67E3
1300 2.65E4
1400 8.83E4
1500 2.56E5
1600 6.60E5
1700 1.55E6
1800 3.35E6
1900 6.75E6
2000 1.28E7