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

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 mul...

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Bibliographic Details
Published in:Green chemistry : an international journal and green chemistry resource : GC 2013-01, Vol.15 (8), p.2283-2293
Main Authors: GARCIA, José I, GARCIA-MARIN, Héctor, MAYORAL, José A, PEREZ, Pascual
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
Solutions
Solvation. Solvent properties
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Summary: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 silicoprediction of physico-chemical properties, allowing a faster selection of target solvents for a given application.
ISSN:1463-9262
1463-9270
DOI:10.1039/c3gc40694f