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Title: Detailed Modeling of Low-Temperature Propane Oxidation: 1. The Role of the Propyl + O2 Reaction
Journal: J. Phys. Chem. A
Volume: 114
Page(s): 6594 - 6607
Year: 2010
Reference type: Journal article
Squib: 2010HUY/CAR6594-6607
Reaction:
(CH3)2CHO2 → CH3CH=CH2 + HO2
Reaction order:
2
Temperature:
550 - 650
K
Rate expression:
1.7x1012 [cm3/molecule s] e-131796 [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) [cm3/molecule s] |
|---|---|
| 550 | 5.17E-1 |
| 575 | 1.81E0 |
| 600 | 5.71E0 |
| 625 | 1.64E1 |
| 650 | 4.36E1 |