NIST Chemical Kinetics Database

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.

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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