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Title: Thermal decomposition of 1-pentyl radicals at high pressures and temperatures
Journal: Chem. Phys. Lett.
Volume: 552
Page(s): 20 - 26
Year: 2012
Book Title: ''
Editor: ''
Publisher: ''
Publisher address: ''
Comments: ''
Reference type: Journal article
Squib: 2012COM/AWA20-26
Reaction:
CH3CH2CH2CH(·)CH3 → 2-(Z)-C5H10 + H·
Reaction order:
1
Temperature:
400 - 1900
K
Pressure: 0.10 - 1000 bar
Rate expression:
1.71x1012 [s-1] (T/298 K)1.03 e-147025 [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 400 and 1900 K and pressures of 10-100000 kPa. The falloff deviations from the high pressure limit behavior are presented in parameterized format in the Supplemental material for the article.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 400 | 1.47E-7 |
| 500 | 1.27E-3 |
| 600 | 5.58E-1 |
| 700 | 4.41E1 |
| 800 | 1.19E3 |
| 900 | 1.56E4 |
| 1000 | 1.24E5 |
| 1100 | 6.84E5 |
| 1200 | 2.86E6 |
| 1300 | 9.64E6 |
| 1400 | 2.75E7 |
| 1500 | 6.85E7 |
| 1600 | 1.53E8 |
| 1700 | 3.12E8 |
| 1800 | 5.89E8 |
| 1900 | 1.04E9 |