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:433
Name:2,3-Dimethylbutane
Description:
Labels:
CAS:79-29-8
InChi Code:InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
3.42

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.63

experimental value

-3.11

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

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