Issue 8, 2013
From the journal:

Green Chemistry

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

José I. García,*a   Héctor García-Marín,a   José A. Mayoralab  and  Pascual Pérezc  

* Corresponding authors

a Instituto de Síntesis Química y Catálisis Homogénea, Facultad de Ciencias, CSIC-Univ. de Zaragoza, Pedro Cerbuna, 12, E-50009 Zaragoza, Spain
E-mail: jig@unizar.es
Tel: +34 976762271

b Department of Organic Chemistry, Facultad de Ciencias, Univ. de Zaragoza, Pedro Cerbuna, 12, E-50009 Zaragoza, Spain

c Department of Physical Chemistry, Facultad de Ciencias, Univ. de Zaragoza, Pedro Cerbuna, 12, E-50009 Zaragoza, Spain

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.

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

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Article information

DOI
https://doi.org/10.1039/C3GC40694F
Article type
Paper
Submitted
12 Apr 2013
Accepted
12 Jun 2013
First published
12 Jun 2013

Green Chem., 2013,15, 2283-2293

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

J. I. García, H. García-Marín, J. A. Mayoral and P. Pérez, Green Chem., 2013, 15, 2283 DOI: 10.1039/C3GC40694F

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