The hydrophobic parameter lgP

dipole element

frontier molecular orbital energy gap and hydration energy of alkanes

alkenes and aromatic hydrocarbons were calculated with the PM3 semi-empirical quantum chemistry method.The quantitative relationships among these structure parameters and activity coefficients at infinite dilution of hydrocarbons in 1-butyl-3-methyl imidazolium hexafluorophosphate (［C4MIM］［PF6］)，1-allyl-3-methylimidazolium tetrafluoroborate (［AMIM］［BF4］)，1-isobutenyl-3-methylimidazolium tetrafluoroborate (［MPMIM］［BF4］) and ［MPMIM］［BF4］-AgBF4 ionic liquids were developed.The experimental activity coefficient data were in good correspondence with the correlated and predicted results using quantitative structure-property relationship(QSPR) models.At the same time

the interfacial tensions of solutes with ［C4MIM］［PF6］were measured.There were similar trends of change for activity coefficients at infinite dilution and interfacial tensions.So with the same structure parameters

a QSPR model for interfacial tension was developed and this model could correlate the experimental data well.