（1997）Prediction of Critical Micelle Concentration Using QSARannoic surfacants.pdfVIP

JOURNAL OF COLLOID AND INTERFACE SCIENCE 187, 113–120 (1997) ARTICLE NO. CS964680 Prediction of Critical Micelle Concentration Using a Quantitative Structure–Property Relationship Approach 2. Anionic Surfactants P. D. T. HUIBERS,* V. S. LOBANOV,§ A. R. KATRITZKY,§ ,1 D. O. SHAH,* AND M. KARELSON‡ *Department of Chemical Engineering, Center for Surface Science and Engineering, University of Florida, Gainesville, Florida 32611-6005; §Department of Chemistry, Center for Heterocyclic Chemistry, University of Florida, Gainesville, Florida 32611-7200; and ‡Department of Chemistry, University of Tartu, 2 Jakobi Strasse, Tartu EE 2400, Estonia Received June 10, 1996; accepted November 5, 1996 domain (head) of the surfactant influence the cmc. The two Relationships between the molecular structure and the critical contributions are counteracting, with a lower cmc for a larger micelle concentration (cmc) of anionic surfactants were investi- hydrophobic domain and a higher cmc for a larger hydro- gated using a quantitative structure–property relationship ap- philic domain. The current study attempts to define quantita- proach. Measured cmc values for 119 anionic structures, represent- tive measures for these two counteracting contributions that ing sodium alkyl sulfates and sodium sulfonates with a wide vari- ety of hydrophobic and hydrophilic structures, were considered