Predicting surfactant cloud point from molecular structure

被引：117

作者：

Huibers, PDT

Shah, DO

Katritzky, AR

机构：

[1] UNIV FLORIDA,DEPT CHEM ENGN,CTR SURFACE SCI & ENGN,GAINESVILLE,FL 32611

[2] UNIV FLORIDA,DEPT CHEM,FLORIDA CTR HETEROCYCL CPDS,GAINESVILLE,FL 32611

来源：

JOURNAL OF COLLOID AND INTERFACE SCIENCE | 1997年 / 193卷 / 01期

关键词：

cloud point; nonionic surfactant; topological indices; information-theoretical indices; QSPR; quantitative structure-property relationships; CODESSA;

D O I：

10.1006/jcis.1997.5053

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A general empirical relationship has been developed for estimating the cloud point of pure nonionic surfactants of the allyl ethoxylate class. For a set of 62 structures, composed of linear alkyl, branched alkyl, cyclic alkyl, and alkylphenyl ethoxylates, cloud points can be estimated to an accuracy of +/-6.3 degrees C (3.7 degrees C median error) using the logarithm of the number of ethylene oxide residues and three topological descriptors that account for hydrophobic domain variation. (C) 1997 Academic Press.

引用

页码：132 / 136

页数：5