In
this work, the recently proposed Functional-Segment Activity
Coefficient (F-SAC) model (Ind. Eng. Chem. Res.,
DOI: 10.1021/ie400170a) is extended for mixtures where hydrogen bonds
(HB) can form. The F-SAC model is based on the concept of functional
groups with the group interaction energies calculated according to
the COSMO-RS theory. In the extension proposed here, hydrogen bonds
are described by one additional energy parameter for each HB donor–acceptor
pair. The F-SAC parameters for substances not participating in hydrogen
bonds were kept unchanged. Additional parameters were calibrated for
25 HB donor–acceptor pairs by using infinite dilution activity
coefficient (IDAC) data complemented by VLE data for the ethanol/water
system. For the considered IDAC data set, the F-SAC fit was superior
to the predictions obtained with UNIFAC (Do). Finally, the predictive
strength of the model was assessed using vapor–liquid equilibrium
as well as water/alkane mutual solubility data not considered in the
model fitting process. Similar to the performance for nonassociating
systems, good agreement with experimental data was possible for several
systems over the entire composition range, as well as in the prediction
of azeotropes.
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