 |
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: Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran
Journal: J. Phys. Chem. A
Volume: 117
Page(s): 7670 - 7685
Year: 2013
Reference type: Journal article
Squib: 2013DAV/SAR7670-7685
Reaction:
trans-2-methyl-5-hydroperoxy-4,5-dihydro-furan-5-yloxy → trans-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
1.15x1010 [s-1] (T/298 K)1.05 e-18828 [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] |
|---|---|
| 300 | 6.12E6 |
| 400 | 5.46E7 |
| 500 | 2.14E8 |
| 600 | 5.52E8 |
| 700 | 1.11E9 |
| 800 | 1.92E9 |
| 900 | 2.97E9 |
| 1000 | 4.27E9 |
| 1100 | 5.80E9 |
| 1200 | 7.54E9 |
| 1300 | 9.48E9 |
| 1400 | 1.16E10 |
| 1500 | 1.39E10 |
| 1600 | 1.64E10 |
| 1700 | 1.89E10 |
| 1800 | 2.17E10 |
| 1900 | 2.45E10 |
| 2000 | 2.74E10 |
| 2100 | 3.05E10 |
| 2200 | 3.36E10 |
| 2300 | 3.68E10 |
| 2400 | 4.01E10 |
| 2500 | 4.35E10 |