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:   CHCl=C=CHC(·)HC≡CH → (E)-HC≡CCH=CHC≡CH + ·Cl
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   7.5x10¹⁴ [s^-1] e^{-150700 [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	1.01E7
1025	1.57E7
1050	2.39E7
1075	3.57E7
1100	5.24E7
1125	7.55E7
1150	1.07E8
1175	1.50E8
1200	2.07E8
1225	2.81E8
1250	3.78E8
1275	5.03E8
1300	6.61E8
1325	8.59E8
1350	1.11E9