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Title: Role of O-2 + QOOH in Low-Temperature Ignition of Propane. 1. Temperature and Pressure Dependent Rate Coefficients
Journal: J. Phys. Chem. A
Volume: 116
Page(s): 3325 - 3346
Year: 2012
Reference type: Journal article
Squib: 2012GOL/GRE3325-3346
Reaction:
(CH3)2CHO2 → ·CH2CH(OOH)CH3
Reaction order:
1
Temperature:
300 - 1200
K
Pressure: 0.10 - 10.13 bar
Rate expression:
2.95x107 [s-1] (T/298 K)5.20 e-107506 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is high pressure limit
Comments:
High-level ab initio calculations of the potential energy surface were coupled with RRKM master equation methods to compute the temperature and pressure dependence of the rate coefficients. The quoted expression is for the high-pressure limit.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 300 | 5.85E-12 |
| 350 | 6.15E-9 |
| 400 | 1.25E-6 |
| 450 | 8.36E-5 |
| 500 | 2.56E-3 |
| 550 | 4.41E-2 |
| 600 | 4.91E-1 |
| 650 | 3.91E0 |
| 700 | 2.38E1 |
| 750 | 1.17E2 |
| 800 | 4.80E2 |
| 850 | 1.70E3 |
| 900 | 5.33E3 |
| 950 | 1.50E4 |
| 1000 | 3.88E4 |
| 1050 | 9.25E4 |
| 1100 | 2.06E5 |
| 1150 | 4.33E5 |
| 1200 | 8.64E5 |