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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:   1-C5H11CH3CH2CH2CH(·)CH3
Reaction order:   1
Temperature:   400 - 1900 K
Rate expression:   3.72x108 [s-1] (T/298 K)3.03 e-63988 [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 4.00E0
500 3.69E2
600 8.34E3
700 8.31E4
800 4.92E5
900 2.05E6
1000 6.63E6
1100 1.78E7
1200 4.15E7
1300 8.67E7
1400 1.66E8
1500 2.94E8
1600 4.93E8
1700 7.87E8
1800 1.20E9
1900 1.77E9