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Home ©NIST, 2013 Accessibility information |
Title: Thermodynamic Properties and Kinetic Parameters for Cyclic Ether Formation from Hydroperoxyalkyl Radicals
Journal: J. Phys. Chem. A
Volume: 107
Page(s): 4908 - 4920
Year: 2003
Reference type: Journal article
Squib: 2003WIJ/SUM4908-4920
Reaction:
(·)CH2CH2OOH → Oxirane + ·OH
Reaction order:
1
Temperature:
298 - 1500
K
Rate expression:
4.0x1012 [s-1] e-71128 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Pressure dependence:
Rate constant is high pressure limit
Comments:
Listed value is the value preferred by the authors and is derived from calculations at the CBS-QB3 level of theory. Results are reported for several other levels of theory and compared with other literature estimates.
The authors do not report the temperature range over which they derived their value: we have inferred the approximate range based on the discussion in the paper. The authors state that the derived Arrhenius plots were nearly linear (less than 4% deviation between the fitted and computed values).
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 298 | 1.36E0 |
| 300 | 1.65E0 |
| 400 | 2.06E3 |
| 500 | 1.48E5 |
| 600 | 2.57E6 |
| 700 | 1.97E7 |
| 800 | 9.08E7 |
| 900 | 2.98E8 |
| 1000 | 7.71E8 |
| 1100 | 1.68E9 |
| 1200 | 3.21E9 |
| 1300 | 5.55E9 |
| 1400 | 8.88E9 |
| 1500 | 1.33E10 |