Abstract
Enthalpies of mixing for binary mixtures containing R-limonene and various concentrations of each of alcohols (methanol, propanol, butanol, pentanol, and hexanol) were measured at 298.15 K and compared with reported values for limonene/ethanol binary mixtures. All the systems exhibited positive values over the entire range of mole fractions. The sequence of enthalpies of mixing did not show a simple dependence on the size of the aliphatic groups of the alcohols. The experimental results were compared with the values obtained from the UNIFAC, COSMO-RS, and regular solution theories. The interaction energies of limonene + alcohols were determined by ab initio calculation (MP2/6-311++G(d,p)) in alcohols and compared with the experimental results. In addition, pair interaction energies were decomposed for molecular interactions within the Hartree–Fock approximation by the Morokuma method.
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