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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:   3-C5H111-C4H8 + ·CH3
Reaction order:   1
Temperature:   400 - 1900 K
Rate expression:   5.89x1012 [s-1] (T/298 K)0.91 e-125657 [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 3.00E-4
500 7.03E-1
600 1.28E2
700 5.38E3
800 9.02E4
900 8.19E5
1000 4.83E6
1100 2.08E7
1200 7.08E7
1300 2.01E8
1400 4.92E8
1500 1.08E9
1600 2.14E9
1700 3.94E9
1800 6.81E9
1900 1.11E10