 |
Home ©NIST, 2023 Accessibility information |
Contact Us to Submit an Article
Other Databases
NIST Standard Reference Data Program
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
Administrative Links
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:
(Z)-3,5-Hexadien-1-yne → (E)-3,5-Hexadien-1-yne
Reaction order:
1
Temperature:
1000 - 1350
K
Rate expression:
2.35x1013 [s-1] e-193800 [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 | 1.77E3 |
| 1025 | 3.13E3 |
| 1050 | 5.37E3 |
| 1075 | 9.00E3 |
| 1100 | 1.47E4 |
| 1125 | 2.36E4 |
| 1150 | 3.70E4 |
| 1175 | 5.70E4 |
| 1200 | 8.62E4 |
| 1225 | 1.28E5 |
| 1250 | 1.87E5 |
| 1275 | 2.70E5 |
| 1300 | 3.84E5 |
| 1325 | 5.38E5 |
| 1350 | 7.46E5 |