10967/121 - QDB Compounds

QsarDB Repository

Gajewicz, A.; Haranczyk, M.; Puzyn, T. Predicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners?. Atmos. Environ. 2010, 44, 11, 1428–1436.

Compound

ID:PCDE-002
Name:3-chlorodiphenylether
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H9ClO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-0.3

experimental value

-0.354

Eq.2: GA-PLS model (Training set)