10967/188 - QDB Compounds

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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:545
Name:Gentisin
Description:
Labels:
CAS:437-50-3
InChi Code:InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3

Properties

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.93

experimental value

-4.96

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

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