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• W1998811700 abstract "Data available in the literature for vapor–liquid equilibria, activity coefficients at infinite dilution, and enthalpies of mixing for binary mixtures of 1-chloroalkanes or dichloroalkanes with alkanes are used to determine interaction parameters for three versions of the UNIFAC model – the Tassios et al., Larsen et al., and Gmehling et al. versions. The interaction parameters for chlorine and methyl or methylene groups are calculated using data for the thermodynamic properties of 1-chloroalkane + alkane mixtures. In the case of the Gmehling version, the geometrical parameters for chlorine are also determined. In addition, structure-dependent interaction parameters for α,ω-dichloroalkane + alkane mixtures are presented, taking into account the proximity effect. When the two chlorine atoms of the dichloroalkane are more separated, they become more independent, and the reported values of the interaction parameters approach those of 1-chloroalkane. For all of the 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 the three versions of UNIFAC are compared with those of DISQUAC and Nitta–Chao models. Key words: alkanes, chloroalkanes, DISQUAC, excess thermodynamic properties, proximity effect, UNIFAC." @default.
• W1998811700 created "2016-06-24" @default.
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• W1998811700 date "2003-05-01" @default.
• W1998811700 modified "2023-09-27" @default.
• W1998811700 title "UNIFAC calculation of thermodynamic properties of binary 1-chloroalkane + alkane and α,ω-dichloroalkane + alkane mixtures: Comparison with Nitta–Chao and DISQUAC predictions" @default.
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• W1998811700 doi "https://doi.org/10.1139/v03-066" @default.
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