New Publication “Extrapolation/Interpolation of Infinite Dilution, Activity Coefficient As Well As Liquid and Solid Solubility Between Solvents: Part 1. Alkane Solvents”

Alkanes (and may other organic solvents) do not dissolve very large molecules but the current combinatorial expressions used in UNIQUAC, UNIFAC, mod. UNIFAC, COSMO-RS, COSMO-SAC predict the opposite behavior.

We developed a new expression that correctly describes the infinite dilution behavior and lets you calculate the solubility of a component in any saturated alkane based on the value in one alkane.

We integrated it into the predictive models UNIFAC and mod. UNIFAC and the mean deviation for about 30,000 experimental values dropped by 20%.

Let us hope that other researchers try it and integrate it into their models 🙂

Extrapolation/Interpolation of Infinite Dilution Activity Coefficient As Well As Liquid and Solid Solubility Between Solvents: Part 1. Alkane Solvents

A more detailed discussion is in Bruce Moller’s thesis page 39 ff.

 

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