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

被引：22

作者：

Garcia, Jose I. ^{[1
]}

Garcia-Marin, Hector ^{[1
]}

Mayoral, Jose A. ^{[1
,2
]}

Perez, Pascual ^{[3
]}

机构：

[1] Univ Zaragoza, CSIC, Fac Ciencias, Inst Sintesis Quim & Catalisis Homogenea, E-50009 Zaragoza, Spain

[2] Univ Zaragoza, Fac Ciencias, Dept Organ Chem, E-50009 Zaragoza, Spain

[3] Univ Zaragoza, Fac Ciencias, Dept Phys Chem, E-50009 Zaragoza, Spain

来源：

GREEN CHEMISTRY | 2013年 / 15卷 / 08期

关键词：

MOLECULAR DESCRIPTORS; LINEAR-REGRESSION; ORGANIC-COMPOUNDS; QSPR; PARAMETERS; CLASSIFICATION; MLR;

D O I：

10.1039/c3gc40694f

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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.

引用

页码：2283 / 2293

页数：11

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