10967/188 - QDB Compounds

QsarDB Repository

Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.

Compound

ID:918
Name:1-Hexen-3-ol
Description:In original publication melting point for this compound was denoted as <25C.
Labels:
CAS:4798-44-1
InChi Code:InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3

Properties

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-0.59

experimental value

-0.88

Eq.1: General solubility equation (Test set to verify GSE)

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