Quantitative Structure–Property Relationships of Surfactants: Critical Micelle Concentration of Anionic Surfactants

ABSTRACT

A quantitative structure–property relationship (QSPR) was used to predict the critical micelle concentration (cmc) of anionic surfactant in aqueous solution. Some conformational, electronic, spatial and thermodynamic properties were selected as descriptors to build a relationship between the macro-property (such as the cmc) and the micro-structures. These descriptors include the octanol/water partition coefficient, the total area of surfactant molecule and the dipole moment of the surfactant molecule. A general four-parameter structure-property relationship between the logarithm of cmc and the descriptors, which was developed for a set of 37 anionic surfactants of sodium alkyl sulfates (r ²=0.996, F-test=1838.773), can be used to predict the cmc of anionic surfactants.

Keywords:

• Quantitative structure-property relationship
• Critical micelle concentration
• Anionic surfactant

ACKNOWLEDGMENT

The authors wish to acknowledge the financial support from the National Natural Science Foundation of China (No.29973023).