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Author(s):   Awan, I.A.; Burgess, D.R.; Manion, J.A.;
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(·)CH3CH3CH=CH2 + ·C2H5
Reaction order:   1
Temperature:   400 - 1900 K
Rate expression:   1.95x1013 [s-1] (T/298 K)0.27 e-121923 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
400 2.53E-3
500 4.11E0
600 5.74E2
700 1.96E4
800 2.79E5
900 2.21E6
1000 1.16E7
1100 4.52E7
1200 1.40E8
1300 3.67E8
1400 8.39E8
1500 1.72E9
1600 3.22E9
1700 5.62E9
1800 9.21E9
1900 1.44E10