화학공학소재연구정보센터
Journal of Chemical and Engineering Data, Vol.60, No.8, 2291-2300, 2015
Experimental and Computational Thermodynamic Properties of (Benzyl Alcohol plus Alkanols) Mixtures
Experimental data of densities, viscosities, and refractive indices of {(benzyl alcohol + methanol), ethanol, 1-propanol, 2-propanol, 1-butanol, and 2-butanol} binary mixtures were measured at T = 298.15 K and ambient pressure (81 500 Pa) using an oscillating densimeter, Ubbelohde capillary viscometer, and digital Abbe refractometer, respectively. Values of excess molar volumes, V-m(E), of the binary mixtures in the liquid phase at T = 298.15 K have been derived from density measurements. The experimental data are used to calculate partial molar volumes, (V) over bar (i), excess partial molar volumes, V-i(E), excess partial molar volumes at infinite dilution, V-i(E,infinity), deviations in the viscosity, Delta eta, and deviations in the refractive index, Delta n(D), excess refractive index, n(D)(E), and kinematic viscosity, v. The calculated quantities V-m(E), Delta eta, Delta n(D), and n(D)(E) have been correlated with the Redlich-Kister equation. The excess partial molar volumes, V-i(E,infinity), and enthalpies, H-i(E,infinity) at infinite dilution of the binary mixtures were computed by ab initio method at the M05-2X/6-311++G** level of theory using PCM theory in the liquid phase. The general agreement found between the computational and the experimental liquid-phase data gives confidence to calculate the excess partial molar volumes and enthalpies at infinite dilution.