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:245
Name:Bromopropylate
Description:
Labels:
CAS:18181-80-1
InChi Code:InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
5.4

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-4.93

experimental value

-4.98

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

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