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:   CH₂Cl-CH=CH· → C₂H₂ + ·CH₂Cl
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   2.2x10¹⁵ [s^-1] e^{-145200 [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	5.73E7
1025	8.77E7
1050	1.32E8
1075	1.94E8
1100	2.80E8
1125	3.99E8
1150	5.59E8
1175	7.72E8
1200	1.05E9
1225	1.42E9
1250	1.88E9
1275	2.48E9
1300	3.22E9
1325	4.15E9
1350	5.30E9