Journal of Chemical Thermodynamics, Vol.64, 182-186, 2013
Isobaric VLE of the mixture {(+/-)-linalool plus ethanol}: A case study for the distillation of absolute and volatile oils
This paper presents the isobaric vapor + liquid equilibrium data at pressures of (26.66, 40.00 and 53.33) kPa for the mixture {(+/-)-linalool (1) + ethanol (2)} in the whole composition range. Also a comparative study about the capability of several models to describe the experimental behavior is reported. Three models of activity coefficients, namely, Wilson, NRTL and UNIQUAC were used to correlate the experimental data and to check their thermodynamic consistency. The equations of Peng-Robinson (PR), Peng-Robinson-Stryjek-Vera with volume translation (PRSV-VT) and the Statistical Associating Fluid Theory (SAFT) were used to, first, predict and then, to adjust the VLE of the system. The adjusted interactions parameters, k(ij), show a linear dependence with temperature and the best correlations were obtained with the PRSV-VT model. Additionally, COSMO-RS calculations were performed using sigma-profiles based on Density Functional Theory (BP86 DFT) with triple valence polarization (TZVP) basis sets. Taking into account the very small number of parameters used, COSMO-RS model leads to good results for this system. (c) 2013 Elsevier Ltd. All rights reserved.