Prediction of cloud point of nonionic surfactants using quantitative structure-property relationship method

Abstract

The quantitative structure-property relationship (QSPR) was used to predict cloud point of nonionic surfactants. Several structural, electronic, spatial and thermodynamic properties were selected as descriptors to build the relation between the macroscopic properties (such as cloud point) and microscopic structures. These descriptors include the octanol/water partition coefficient, the molecular area, relative molecular mass and molecular dipole. A general five-parameter structure-property relationship between the logarithm of cloud point and the descriptors, which was developed for a set of 49 nonionic surfactants (r2 = 0. 844), can be sued to predict cloud point of surfactants without the experimental data.