Kinetics Database Logo     Home
©NIST, 2022
Accessibility information
Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Contact Us to Submit an Article

Citation

Help


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty

More...


Administrative Links

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

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=CClCH=CHC≡CH → HCCCl + HCCCHCH·
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   5.43x1015 [s-1] e-166100 [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 1.14E7
1025 1.86E7
1050 2.96E7
1075 4.61E7
1100 7.04E7
1125 1.05E8
1150 1.55E8
1175 2.24E8
1200 3.20E8
1225 4.49E8
1250 6.22E8
1275 8.51E8
1300 1.15E9
1325 1.54E9
1350 2.03E9