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

Literature Information

Publication Date 2013-06-12
DOI 10.1039/C3GC40694F
Impact Factor 10.182
Authors

José I. García, Héctor García-Marín, Pascual Pérez


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Abstract

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.

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