Prediction of critical micelle concentration using a quantitative structure-property relationship approach .1. Nonionic surfactants

被引:180
作者
Huibers, PDT
Lobanov, VS
Katritzky, AR
Shah, DO
Karelson, M
机构
[1] UNIV FLORIDA,DEPT CHEM ENGN,CTR SURFACE SCI & ENGN,GAINESVILLE,FL 32611
[2] UNIV FLORIDA,DEPT CHEM,CTR HETEROCYCL CPDS,GAINESVILLE,FL 32611
[3] TARTU STATE UNIV,DEPT CHEM,TARTU 2400,ESTONIA
关键词
D O I
10.1021/la950581j
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A quantitative structure-property relationship study was performed on the critical micelle concentration (cmc) of nonionic surfactants using the CODESSA program. A known correlation between the logarithm of the cmc and counts of linear alkane carbon atoms and ethoxy groups in linear alkyl ethoxylates was improved (R(2) = 0.996) by adding cross terms of these molecular descriptors. A general three-parameter structure-property relationship was developed for a diverse set of 77 nonionic surfactants (R(2) = 0.984) employing topological descriptors calculated for the hydrophobic fragment of the surfactant molecule. The three descriptors represent contributions from the size of the hydrophobic group, the size of the hydrophilic group, and the structural complexity of the hydrophobic group.
引用
收藏
页码:1462 / 1470
页数:9
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