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:127
Name:5-Methylchrysene
Description:
Labels:
CAS:3697-24-3
InChi Code:InChI=1S/C19H14/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18/h2-12H,1H3

Properties

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-6.59

experimental value

-6.58

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

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