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:481
Name:Vernolate
Description:In original publication melting point for this compound was denoted as <25C.
Labels:
CAS:1929-77-7
InChi Code:InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
3.84

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.3

experimental value

-3.24

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

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