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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-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → (cis-3-hydroxy-2-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
3.37x108 [s-1] (T/298 K)4.05 e-113386 [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 | 6.27E-12 |
| 400 | 1.73E-6 |
| 500 | 3.91E-3 |
| 600 | 7.71E-1 |
| 700 | 3.70E1 |
| 800 | 7.26E2 |
| 900 | 7.77E3 |
| 1000 | 5.42E4 |
| 1100 | 2.75E5 |
| 1200 | 1.10E6 |
| 1300 | 3.65E6 |
| 1400 | 1.04E7 |
| 1500 | 2.64E7 |
| 1600 | 6.05E7 |
| 1700 | 1.28E8 |
| 1800 | 2.51E8 |
| 1900 | 4.66E8 |
| 2000 | 8.21E8 |
| 2100 | 1.38E9 |
| 2200 | 2.25E9 |
| 2300 | 3.52E9 |
| 2400 | 5.35E9 |
| 2500 | 7.93E9 |