DEVELOPING MODELS FOR INFINITE DILUTION ACTIVITY-COEFFICIENTS USING FACTOR-ANALYSIS METHODS

This paper illustrates a novel use of factor analysis to characterize models for infinite dilution activity coefficients. Different forms of a modified cohesive energy density (MOSCED) equation were used to cre ate synthetic data matrices to be analyzed by factor analysis. The abs tract factors from these matrices were used to target test the differe nt model parameters. By using the synthetic data, the factors contribu ting to the different forms of the MOSCED equation that were most susc eptible to noise were identified. Factor analysis and target testing w ere then used to characterize a database of experimental infinite dilu tion activity coefficients for 29 solvents and 31 solutes. The factor analysis results for one form of the MOSCED equation were used to eval uate different physicochemical scales for dispersion, dipolarity and h ydrogen bonding interactions.