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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-C5H11 → 3-C5H11
Reaction order:   1
Temperature:   400 - 1900 K
Rate expression:   3.39x105 [s-1] (T/298 K)6.84 e-78522 [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 1.41E-4
500 7.31E-2
600 5.92E0
700 1.61E2
800 2.17E3
900 1.80E4
1000 1.06E5
1100 4.78E5
1200 1.77E6
1300 5.61E6
1400 1.56E7
1500 3.93E7
1600 9.06E7
1700 1.94E8
1800 3.91E8
1900 7.45E8