Abstract
A new perturbative group-contribution method has been recently developed (J. Vijande, M. M. Piñeiro, J. L. Legido, D. Bessières, 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 of the proposed method to describe the complete set of characteristic parameters of PC-SAFT EoS. The results are quantitatively convincing and show the purely predictive applicability of this calculation method for homologous molecular series.
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