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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-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → (trans-5-hydroxy-2-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
9.65x108 [s-1] (T/298 K)4.08 e-122173 [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 | 5.31E-13 |
| 400 | 3.57E-7 |
| 500 | 1.38E-3 |
| 600 | 3.88E-1 |
| 700 | 2.41E1 |
| 800 | 5.72E2 |
| 900 | 7.12E3 |
| 1000 | 5.60E4 |
| 1100 | 3.14E5 |
| 1200 | 1.36E6 |
| 1300 | 4.85E6 |
| 1400 | 1.47E7 |
| 1500 | 3.93E7 |
| 1600 | 9.42E7 |
| 1700 | 2.07E8 |
| 1800 | 4.23E8 |
| 1900 | 8.10E8 |
| 2000 | 1.47E9 |
| 2100 | 2.55E9 |
| 2200 | 4.23E9 |
| 2300 | 6.78E9 |
| 2400 | 1.05E10 |
| 2500 | 1.59E10 |