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 Πcmc. 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 Πcmc and the descriptors produces a correlation coefficient (of multiple determination) of 0.988.
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