Wang, Y.-n.; Chen, J.; Li, X.; Zhang, S.; Qiao, X. Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols. QSAR Comb. Sci. 2009, 28, 1309–1316.
Compound
| ID: | 1 | |
|---|---|---|
| Name: | Phenol | |
| Description: | ||
| Labels: | ||
| CAS: | 108-95-2 | |
| InChi Code: | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H |
Properties
logkOH: aqueous-phase hydroxyl radical reaction rate constant as logkOH [L/mol.s]
| Value | Source or prediction |
|---|---|
| 9.82 |
Buxton, G. V.; Greenstock, C. L.; Helman, W. P.; Ross, A. B. Critical Review of rate constants for reactions of hydrated electrons, hydrogen atoms and hydroxyl radicals (⋅OH/⋅O− in Aqueous Solution. Journal of Physical and Chemical Reference Data 1988, 17, 513–886. https://doi.org/10.1063/1.555805 |
| 9.88 |
Eq.6: Model for phenols, alkenes and alcohols (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021124 | US EPA CompTox Dashboard |