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Title: Pressure Dependence and Branching Ratios in the Decomposition of 1-Pentyl Radicals: Shock Tube Experiments and Master Equation Modeling
Journal: J. Phys. Chem. A
Volume: 116
Page(s): 2895 - 2910
Year: 2012
Reference type: Journal article
Squib: 2012AWA/BUR2895-2910
Reaction:
CH3CH2CH2CH(·)CH3 → 1-C5H11
Reaction order:
1
Temperature:
400 - 1900
K
Rate expression:
1.32x108 [s-1] (T/298 K)3.53 e-75271 [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 700 and 1900 K and pressures of 10-100000 kPa. The falloff deviations from the high pressure limit behavior are presented in tabular format.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 400 | 5.53E-2 |
| 500 | 1.12E1 |
| 600 | 4.37E2 |
| 700 | 6.50E3 |
| 800 | 5.25E4 |
| 900 | 2.80E5 |
| 1000 | 1.11E6 |
| 1100 | 3.54E6 |
| 1200 | 9.54E6 |
| 1300 | 2.26E7 |
| 1400 | 4.83E7 |
| 1500 | 9.49E7 |
| 1600 | 1.74E8 |
| 1700 | 3.00E8 |
| 1800 | 4.94E8 |
| 1900 | 7.79E8 |