UNIFAC calculation of thermodynamic properties of binary 1-chloroalkane + alkane and alpha,omega-dichloroalkane + alkane mixtures:Comparison with Nitta-Chao and DISQUAC predictions

摘要

Data available in the literature for vapor-liquid equilibgria activity coefficients at infinite dilution and enthalpies of mixing for binary mixtures fo 1-chloralkanes or dichloralkanes with alkanes are used to determine interation parameters for three versions of the UNIFAC model - the Tassios et al Larsen et al andGmehling et al versions the interaction parameters for chlorine and methyl or mehtlene groups are calculated using data for the thermodynamic properties of 1-chloroalkane + allkane mixtures In the case of the Gmehling version the geometrical parameters for chlorine are slso determined In addition structure-dependent interation parameters for alpha omega-dichloroalkane + alkane mixtures are presented taking into account the procimity effedt When the two chlorine atoms of the dichloroalkane are more speartated they become more independent and the reported values of the interaction paramenters approach those of 1-chloralkane For all of hte properties studied the mean deviation obtained with the new parameter values is lower than that obtained with older values The results for the thermodynamic properties obtained using the new parameters of te three versions of UNIFAC are compared with those of DISQUAC and Nitta-Chao models.