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:654
Name:2,5-Dimethoxybenzaldehyde
Description:
Labels:
CAS:93-02-7
InChi Code:InChI=1S/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.91

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.32

experimental value

-1.56

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

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