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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:
trans-2-hydroxy-2-methyl-2,3-dihydro-furan-3-ylperoxy → (trans-2-hydroxy-3-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
2.1x1010 [s-1] (T/298 K)2.22 e-105018 [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 | 1.11E-8 |
| 400 | 7.80E-4 |
| 500 | 7.08E-1 |
| 600 | 7.15E1 |
| 700 | 2.04E3 |
| 800 | 2.61E4 |
| 900 | 1.96E5 |
| 1000 | 1.01E6 |
| 1100 | 3.93E6 |
| 1200 | 1.24E7 |
| 1300 | 3.33E7 |
| 1400 | 7.86E7 |
| 1500 | 1.67E8 |
| 1600 | 3.27E8 |
| 1700 | 5.94E8 |
| 1800 | 1.02E9 |
| 1900 | 1.66E9 |
| 2000 | 2.60E9 |
| 2100 | 3.91E9 |
| 2200 | 5.70E9 |
| 2300 | 8.08E9 |
| 2400 | 1.12E10 |
| 2500 | 1.51E10 |