 |
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: The reaction of 2,5-dimethylfuran with hydrogen atoms - An experimental and theoretical study
Journal: Proc. Combust. Inst.
Volume: 34
Page(s): 233 - 239
Year: 2013
Reference type: Journal article
Squib: 2013FRI/SIM233-239
Reaction:
1,4-epoxy-1,4-dimethyl-1-buten-3-yl radical → 2-Methylfuran + ·CH3
Reaction order:
1
Temperature:
950 - 1250
K
Rate expression:
5.01x1014 [s-1] e-141300 [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] |
|---|---|
| 950 | 8.53E6 |
| 975 | 1.35E7 |
| 1000 | 2.09E7 |
| 1025 | 3.16E7 |
| 1050 | 4.68E7 |
| 1075 | 6.83E7 |
| 1100 | 9.78E7 |
| 1125 | 1.38E8 |
| 1150 | 1.91E8 |
| 1175 | 2.62E8 |
| 1200 | 3.54E8 |
| 1225 | 4.73E8 |
| 1250 | 6.24E8 |