Investigations on binary mixtures of propan-2-ol with methyl benzoate and ethyl benzoate

The molecular interactions between the polar systems propan-2-ol with alkyl benzoates (methyl benzoate and ethyl benzoate), for various mole fractions and different temperatures, were studied by determining the dielectric permittivity using a LF impedance analyzer and Abbe's refractometer in the static and optical frequency regions, respectively. The effective Kirkwood correlation factor, corrective Kirkwood correlation factor, dipole moment, excess dipole moment, and excess Helmholtz free energy were calculated using the experimental data. Hamiltonian quantum mechanical calculations (ab initio and semiempirical)were performed using PC Spartan and Argus lab Modeling software for both pure and equimolar binary systems of propan-2-ol with alkyl benzoates. © Springer Science+Business Media, LLC 2011.