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Author(s):   Lizardo-Huerta, J.-C.; Sirjean, B.; Verdier, L.; Fournet, R.; Glaude, P.-A.
Title:   Combustion and Pyrolysis Kinetics of Chloropicrin
Journal:   J. Phys. Chem. A
Volume:   122
Page(s):   5735 - 5741
Year:   2018
Reference type:   Journal article
Squib:   2018LIZ/SIR5735-5741

Reaction:   CCl3O → COCl2 + ·Cl
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   4.78x1013 [s-1] (T/298 K)0.20 e-74463 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 5.19E0
400 9.58E3
500 8.82E5
600 1.81E7
700 1.58E8
800 8.01E8
900 2.84E9
1000 7.86E9
1100 1.81E10
1200 3.63E10
1300 6.54E10
1400 1.09E11
1500 1.69E11
1600 2.48E11
1700 3.49E11
1800 4.74E11
1900 6.22E11
2000 7.95E11