Measurement and prediction of excess molar enthalpies of ternary mixtures involving ether with 1-alkanol and n-alkane Pedro V. Verdes, Javier Vijande, Marta M. Mato, José Luis Legido, M.I. Paz Andrade Journal of Molecular Liquids, 2024 This work aims to experimentally determine the excess molar enthalpies at 298.15 K and atmospheric pressure for the ternary mixture {x1 methyl tert-butyl ether (MTBE) + x2 1-pentanol + (1 − x1 − x2) heptane} and the corresponding binary system {x 1-pentanol + (1 − x) heptane}, across the whole composition range. The excess molar enthalpy of the ternary system is positive throughout the composition range. Except for a region around compositions rich in 1-pentanol, the ternary contribution to the excess molar enthalpy is also positive and its representation is asymmetric. A systematic review of the currently accessible literature on excess molar enthalpy for the ternary mixtures containing ethers with 1-alkanol and 1-alkane was conducted. According to our searches, no previous experimental measurements of excess enthalpy for the ternary combination under study have been reported. The ternary excess enthalpy values and the involved binary mixtures were estimated using the UNIFAC group contribution model. Furthermore, several empirical equations for estimating ternary properties from binary results were tested against the experimental data to evaluate their predictive accuracy for ternary properties.
Group-contribution method with proximity effect for PC-SAFT molecular parameters. 2. application to association parameters: Primary alcohols and amines Javier Vijande, Manuel M. Piñeiro, José L. Legido Industrial and Engineering Chemistry Research, 2014 A new perturbative group-contribution method has been recently developed (J. Vijande, M. M. Pineiro, J. L. Legido, D. Bessieres, Ind. Eng. Chem. Res. 2010, 49, 9394) that is intended to obtain the PC-SAFT molecular equation of state characteristic parameters of nonassociating compounds on a functional group contribution scheme basis. The method takes into account the proximity effect among functional groups within the molecule in order to describe the deviations of shorter chain molecules’ characteristic parameters from the regular trend observed for the longer chain ones. The molecular parameters are considered as a linear combination of reference functional-group parameters and their mutual perturbations, which are responsible of the deviations from the reference values, and they were optimized to the available molecular parameters of nonassociating compounds published in literature. Now, this method has been extended to associating compounds as primary alcohols and amines in order to check the ability ...
Density and viscosity of three (2,2,2-trifluoroethanol + 1-butyl-3-methylimidazolium) ionic liquid binary systems Josefa Salgado, Teresa Regueira, Luis Lugo, Javier Vijande, Josefa Fernández, Josefa García Journal of Chemical Thermodynamics, 2014 Densities and viscosities were determined for binary mixtures of 2,2,2-trifluoroethanol (TFE) and 1-butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF4]), 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) or 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([bmim][NTf2]) over the entire range of composition. The experimental measurements were carried out at temperatures ranging from 278.15 K to 333.15 K, at atmospheric pressure. The densities and viscosities of the pure ionic liquids and their mixtures with TFE were described successfully by an empirical third-order polynomial and by the Vogel–Fulcher–Tammann equation, respectively. In addition, excess molar volumes and viscosity deviations were determined from densities and viscosities of mixtures, respectively, and fitted by using the Redlich–Kister equation.
Behavior of the environmentally compatible absorbent 1-butyl-3- methylimidazolium tetrafluoroborate with 2,2,2-trifluoroethanol: Experimental densities at high pressures and modeling of PVT and phase equilibria behavior with PC-SAFT EoS Moisés R. Currás, Javier Vijande, Manuel M. Piñeiro, Luis Lugo, Josefa Salgado, Josefa García Industrial and Engineering Chemistry Research, 2011 A novel refrigerant−absorbent system for absorption refrigeration based on ionic liquids as absorbents and a fluoroalcohol as the refrigerant is analyzed. New data of densities at several temperatures in the 283.15−333.15 K range and several pressures up to 40 MPa have been measured. Experimental data have been used to study the behavior and influence of the temperature, pressure, and composition on the isothermal compressibility and the isobaric thermal expansion coefficient. In addition, vapor pressures and saturated density data of the refrigerant 2,2,2-trifluoroethanol were used to determine PC-SAFT parameters, whereas for the absorbent 1-butyl-3-methylimidazolium tetrafluoroborate the molecular parameters were optimized using density data at atmospheric pressure. Using these calculated PC-SAFT parameters, PVT behavior, derived properties and vapor pressures were reasonably well predicted.
Group-contribution method for the molecular parameters of the pc-saft equation of state taking into account the proximity effect. application to nonassociated compounds Javier Vijande, Manuel M. Piñeiro, José L. Legido, David Bessières Industrial and Engineering Chemistry Research, 2010 A new group-contribution method to obtain the PC-SAFT molecular parameters of nonassociated compounds (linear alkanes, branched alkanes, linear monoethers, and esters) is developed on the basis of their regular trends against molecular mass. The method takes into account the proximity effect among all functional groups of a molecule in order to describe the deviations of shorter chain molecular parameters from the regular trend observed for the larger chain ones. The group-contribution scheme considers the molecular parameters as a linear combination of reference functional-group parameters and their mutual perturbations, which are responsible for the deviations from the reference ones. Both types of parameters (the reference functional-group parameters and the mutual perturbations) are optimized to the available molecular parameters published in the literature and obtained by direct fitting from experimental data of saturation pressures and saturated liquid densities.
Measurement and analysis of the density and surface tension variation with temperature for n-nonane + 1-pentanol mixtures Chisa 2006 17th International Congress of Chemical and Process Engineering, 2006
Density and surface tension variation with temperature for heptane + 1-alkanol Javier Vijande, Manuel M. Piñeiro, Josefa García, José Luis Valencia, José Luis Legido Journal of Chemical and Engineering Data, 2006 New experimental densities and surface tensions for binary mixtures of {heptane + 1-butanol, + 1-hexanol, and + 1-octanol} in a temperature range of (288.15, 293.15, 298.15, 303.15, and 308.15) K are reported for the whole composition range. Densities were measured with an Anton Paar DMA 4500 densimeter. Surface tensions were measured using a Lauda TVT2 automated tensiometer, which uses the principle of the pending drop volume. The experimental data of pure liquids and mixtures have been used to calculate excess molar volumes and surface tension deviations of the mixtures as a function of mole fractions.
Density and surface tension variation with temperature for n-nonane + 1-hexanol Manuel M. Piñeiro, Josefa García, Beatriz E. de Cominges, Javier Vijande, José Luis Valencia, José Luis Legido Fluid Phase Equilibria, 2006 New experimental densities and surface tensions for n-nonane + 1-hexanol at 288.15, 298.15 and 308.15 K are reported. Densities were measured with an Anton Paar DMA 4500 densimeter, and surface tensions using a Lauda TVT2 automated tensiometer, which uses the principle of the pending drop volume. The experimental data of pure liquids and mixtures have been used to calculate excess molar volumes and surface tension deviations of n-nonane + 1-hexanol as a function of mole fractions. A comparative study of these properties together with those available in the literature for the n-alkane + 1-alkanol mixtures has been performed. In addition, the magnitude of these experimental quantities is discussed in terms of the nature and type of intermolecular interactions in binary mixtures.
Experimental (P, V, T, x) data for the mixture ethyl nonafluorobutyl ether + n-hexane Javier Cendón, Javier Vijande, José Luis Legido, Manuel M. Piñeiro Journal of Chemical and Engineering Data, 2006 Experimental high-pressure density data for the binary mixture of methyl nonafluorobutyl ether + hexane were determined. The pressure range considered was 0.1 to 25 MPa, and densities were measured along three isotherms, at temperatures of (283.15, 298.15, and 313.15) K. An Anton Paar DMA 4500 vibrating-tube densimeter, connected to a high-pressure measuring cell, was used for density measurement. Experimental data for the mixture were fitted using a modified Tait equation. Excess molar volumes were as well calculated and correlated, using a modified Redlich−Kister equation, which includes a temperature- and pressure-dependent factor.
High-pressure densities of the binary mixture methyl nonafluorobutyl ether + hexane Javier Cendón, Manuel M. Piñeiro, David Bessières, Javier Vijande, José Luis Legido Journal of Chemical and Engineering Data, 2004 Densities at high pressures for the binary mixture of methylnonafluorobutyl ether + hexane were measured, as well as those corresponding to both pure fluids, in a pressure range from (0.1 to 25) MP...
Temperature dependence of the refractive index for the mixtures {CH3(CH2)xOH, x = 1, 2}+{(CH3)2CH(CH2)yOH, y = 0, 1, 2} and estimation by means of cubic equations of state Journal of Thermal Analysis and Calorimetry, 1999
