Activity Coefficient Model: Original UNIFAC Prediction Method

The prediction method is described in: Bruce E. Poling, John M. Prausnitz, John P. O'Connell, The Properties of Gases and Liquids, 5th ed., (New York: McGraw-Hill, 2001).

References to the original literature are:
H. K. Hansen, P. Rasmussen, A. Fredenslund, M. Schiller, and J. Gmehling (1991) Ind. Eng. Chem. Res. 30, 2352-2355.
R. Wittig, J. Lohmann, and J. Gmehling (2003) Ind. Eng. Chem. Res. 42, 183-188.
K. Balslev and J. Abildskov (2002) Ind. Eng. Chem. Res. 41, 2047-205.

Parameters used in TDE to calculate the predicted values are output as "Equation Parameters":

annotated equation parameters window. Under each component colums are shown for (left to right) number of times the group appeats in the molecule, UNIFAC subgroup number, UNIFAC group number, volume parameter, and surface area parameter. Under Parameters, group interaction parameter (A) is given for each pairing of main groups (Group1 and Group2)

Details of the model implementation in TDE, including the ThermoML-Equation representation are available. (See the ThermoML web site for details of this IUPAC communication standard.)