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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(·)CH32-(E)-C5H10 +
Reaction order:   1
Temperature:   400 - 1900 K
Rate expression:   1.23x1012 [s-1] (T/298 K)1.21 e-142685 [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 4.10E-7
500 2.86E-3
600 1.09E0
700 7.79E1
800 1.96E3
900 2.45E4
1000 1.88E5
1100 1.00E6
1200 4.08E6
1300 1.35E7
1400 3.80E7
1500 9.34E7
1600 2.07E8
1700 4.18E8
1800 7.84E8
1900 1.38E9