Aparicio S, Alcalde R, Leal J M, García B
Universidad de Burgos, Departamento de Química, 09001 Burgos, Spain.
J Phys Chem B. 2005 Apr 7;109(13):6375-85. doi: 10.1021/jp044448o.
The thermophysical properties of the hexane/hexan-1-ol/methylbenzoate ternary system and its binary constituents were studied at 298.15 K over the whole composition range. The excess and mixing properties calculated from the experimental values combined with the mixture activity coefficients deduced from the UNIFAC group contribution method were used to calculate the integrals of the Kirkwood-Buff fluctuation theory for the ternary system and the binary constituents. Also the local composition and the excess or deficit number of molecules around a central molecule have been determined. The volumetric properties for the ternary system and its binary constituents were correlated and predicted successfully with several cubic equations of state combined with two simple mixing rules. The structural and intermolecular interactions of the mixtures were analyzed on the basis of the measured and derived properties.
在298.15 K的整个组成范围内,研究了己烷/己醇/苯甲酸甲酯三元体系及其二元组分的热物理性质。根据实验值计算得到的过量性质和混合性质,结合由UNIFAC基团贡献法推导得到的混合物活度系数,用于计算三元体系及其二元组分的柯克伍德-布夫涨落理论积分。此外,还确定了中心分子周围的局部组成以及分子的过量或不足数量。利用几个立方状态方程结合两种简单的混合规则,成功地关联和预测了三元体系及其二元组分的体积性质。基于所测量和推导的性质,分析了混合物的结构和分子间相互作用。