Local composition models for predicting Kamlet-Taft dipolarity/polarizability of nonaqueous binary and ternary mixtures

Alif Duereh, Haixin Guo, Yoshiyuki Sato, Hiroshi Inomata

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

Local composition models of newly proposed Wilson solvation (WS) model and preferential solvation (PS) model were developed for predicting Kamlet-Taft (KT) dipolarity/polarizability (π*) of binary and ternary solvent mixtures. The WS model could correlate the π* data of eleven nonpolar (1) - polar (2) liquid mixtures that gave an average relative deviation (ARD) of 5.4%, compared with the PS model (3.7%). The WS and PS parameters obtained from correlations were generalized to have a linear relationship with dipole moment (μ). The resulting linear relationship allows the predicted π* values of 24 additional binary mixtures to within an overall ARD of 9.3%, by knowing only pure component π* and μ values. The WS and PS models were applied to predictions of nonaqueous ternary systems for KT π* values, KT basicity, KT acidity and Reichardt normalized polarity that gave an overall ARD of 5.8% for WS model and 3.3% for PS model. Application of the models makes it is possible to identify favorable compositions of ternary (heptane-ethyl acetate-ethanol) solvents being used in replacements of dichloromethane for chromatography and other chemical ternary systems that require only binary polarity data.

Original languageEnglish
Article number112691
JournalJournal of Molecular Liquids
Volume304
DOIs
Publication statusPublished - 2020 Apr 15

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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