 |
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:
cis-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → 2-methylene-5-furanol + HO2
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
2.19x1013 [s-1] (T/298 K)0.87 e-108784 [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 | 2.52E-6 |
| 400 | 1.76E-1 |
| 500 | 1.48E2 |
| 600 | 1.36E4 |
| 700 | 3.51E5 |
| 800 | 4.08E6 |
| 900 | 2.78E7 |
| 1000 | 1.30E8 |
| 1100 | 4.65E8 |
| 1200 | 1.35E9 |
| 1300 | 3.36E9 |
| 1400 | 7.34E9 |
| 1500 | 1.45E10 |
| 1600 | 2.65E10 |
| 1700 | 4.52E10 |
| 1800 | 7.29E10 |
| 1900 | 1.12E11 |
| 2000 | 1.65E11 |
| 2100 | 2.36E11 |
| 2200 | 3.26E11 |
| 2300 | 4.38E11 |
| 2400 | 5.76E11 |
| 2500 | 7.43E11 |