 |
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-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → trans-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yloxy
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
5.48x106 [s-1] (T/298 K)4.21 e-112968 [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 | 1.21E-13 |
| 400 | 3.35E-8 |
| 500 | 7.65E-5 |
| 600 | 1.53E-2 |
| 700 | 7.42E-1 |
| 800 | 1.47E1 |
| 900 | 1.60E2 |
| 1000 | 1.13E3 |
| 1100 | 5.78E3 |
| 1200 | 2.34E4 |
| 1300 | 7.81E4 |
| 1400 | 2.25E5 |
| 1500 | 5.75E5 |
| 1600 | 1.33E6 |
| 1700 | 2.83E6 |
| 1800 | 5.61E6 |
| 1900 | 1.05E7 |
| 2000 | 1.86E7 |
| 2100 | 3.15E7 |
| 2200 | 5.15E7 |
| 2300 | 8.12E7 |
| 2400 | 1.24E8 |
| 2500 | 1.85E8 |