Quantitative structure-property relationships prediction of some physico-chemical properties of glycerol based solvents

摘要

Quantitative structure-properties relationships (QSPR) models have been developed for three characteristic properties of a series of 62 new glycerol derivatives, relevant to solvent classification and substitution uses. Using structural descriptor variables, three equations have been found using multiple linear regression analysis, which can be applied for in silico prediction of physico-chemical properties, allowing a faster selection of target solvents for a given application. © 2013 The Royal Society of Chemistry.