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Title: Decomposition and Isomerization of 5-Methylhex-1-yl Radical
Journal: J. Phys. Chem. A
Volume: 114
Page(s): 7832 - 7846
Year: 2010
Reference type: Journal article
Squib: 2010AWA/MCG7832-7846
Reaction:
CH3CH2CH2CH(·)CH(CH3)2 → ·CH3 + (Z)-2-C6H12
Reaction order:
1
Temperature:
500 - 1900
K
Pressure: 0.10 - 1000 bar
Rate expression:
9.33x1012 [s-1] (T/298 K)0.14 e-123603 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is high pressure limit
Comments:
A kinetic model using an RRKM / master equation analysis has been developed based on the analysis of the experimental data from this work and earlier literature sources. High pressure limit rate expressions have been deduced. The model was used to extrapolate the data to temperatures between 500 and 1900 K and pressures of 0.1-1000 bar. The falloff deviations from the high pressure limit behavior are presented in tabular format.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 500 | 1.23E0 |
| 600 | 1.79E2 |
| 700 | 6.29E3 |
| 800 | 9.12E4 |
| 900 | 7.31E5 |
| 1000 | 3.87E6 |
| 1100 | 1.51E7 |
| 1200 | 4.73E7 |
| 1300 | 1.24E8 |
| 1400 | 2.83E8 |
| 1500 | 5.81E8 |
| 1600 | 1.09E9 |
| 1700 | 1.90E9 |
| 1800 | 3.11E9 |
| 1900 | 4.84E9 |