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Author(s):   Dubnikova, F.; Tamburu, C.; Lifshitz, A.
Title:   Production of Aliphatic and Aromatic Compounds in the High Temperature Decomposition of Propargyl Chloride. Single Pulse Shock Tube Experiments, Quantum Chemical Calculations, and Computer Modeling
Journal:   J. Phys. Chem. A
Volume:   123
Page(s):   811 - 822
Year:   2019
Reference type:   Journal article
Squib:   2019DUB/TAM811-822

Reaction:   CH≡CCH=CHCH=CHCl → 1-chloro-2,3,5-cyclohexatriene
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   1.92x1011 [s-1] e-178300 [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]
1000 9.33E1
1025 1.57E2
1050 2.59E2
1075 4.17E2
1100 6.56E2
1125 1.01E3
1150 1.53E3
1175 2.28E3
1200 3.33E3
1225 4.79E3
1250 6.80E3
1275 9.52E3
1300 1.32E4
1325 1.80E4
1350 2.42E4