10967/189 - QDB Compounds

QsarDB Repository

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:50
Name:1,3-Propanediol
Description:
Labels:
CAS:504-63-2
InChi Code:InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

Properties

logkOH: aqueous-phase hydroxyl radical reaction rate constant as logkOH [L/mol.s]

ValueSource or prediction
9.4

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. http://dx.doi.org/10.1063/1.555805

9.2

Eq.6: Model for phenols, alkenes and alcohols (Validation set)

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