Estimation of MOSCED parameters from the COSMO-SAC database
Review articleOpen access
Abstract:

Highlights•MOSCED offers intuitive insights and provides accurate characterization of infinite dilution activity coefficients.This work extends MOSCED from 133 to1300 compounds through predictions using a free public DFT database.•Integrals over portions of the σ-profiles provide a basis for correlating acidity, basicity, and polarity.•Predictive correlations minimized logarithmic deviations for 4368 binary solution infinite dilution activity coefficients.•Deviations were: 0.106, 0.183, 0.318, 0.444, 0.596, 0.947 for MOSCED, UNIFAC, PMOSCED, COSMO-SAC, PSSCED, RST respectively.

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