Effectiveness of Surface Tension Reduction by Anionic Surfactants—Quantitative Structure–Property Relationships

Abstract

A quantitative structure–property relationship (QSPR) has been found to predict the effectiveness of surface tension reduction by anionic surfactants in aqueous solution, as measured by the maximum surface pressure at their respective critical micelle concentrations Π_cmc. Our data set contains 34 values of surface pressure for 20 anionic surfactants at different counterion concentration C at different temperatures T. Besides C and T, the best‐regressed model also contains three molecular structural descriptors of surfactants: the Kier & Hall index of zero order, KH0, of the hydrophobic fragment, the molar heat of formation ΔH _f and the molecular dipole moment D. The best QSPR between Π_cmc and the descriptors produces a correlation coefficient (of multiple determination) of 0.988.

Keywords:

• Quantitative structure–property relationship (QSPR)
• Surface pressure
• Anionic surfactants

Acknowledgments

We thank the State National Science Foundation of China (for grants Nos. 30070178 and 29973023) and the Visiting Scholar Foundation of the Key Laboratory in the University of China for their financial support.