Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

ABSTRACT

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, kij, show a linear dependence with temperature and the best correlations were obtained with the PRSV-VT model. Additionally, COSMO-RS calculations were performed using r-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.