Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (04): 334-337.doi: 10.3866/PKU.WHXB20030411

• ARTICLE • Previous Articles     Next Articles

Prediction of Cloud Point of Nonionic Surfactants Using Quantitative Structure-Property Relationship Method

Yuan Shi-Ling;Cai Zheng-Ting;Xu Gui-Ying;Wang Wei   

  1. Institute of Theoretical Chemistry;Key Laboratory of Colloid &Interface Chemistry of the Education Ministry, Shandong University, Jinan 250100
  • Received:2002-08-12 Revised:2002-11-01 Published:2003-04-15
  • Contact: Yuan Shi-Ling

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.

Key words: Nonionic surfactant, Cloud point, Quantitative structure-property relationship, Molecular dipole, Molecular area