The COnductor-like Screening MOdel for Realistic Solvents calculates thermodynamic properties of fluids and solutions based on quantum mechanical data. Properties from COSMO-RS have predictive power outside the parametrization set, as opposed to empirical models (e.g. UNIFAC).
- solubilities, partition coefficients (log P, log kOW)
- pKa values
- activity coefficients, solvation free energies, Henry’s law constants
- vapor pressures, boiling points, vapor-liquid diagrams binary and ternary mixtures (VLE/LLE)
- excess energies, azeotropes, miscibility gaps
- composition lines, flash points
A database of 1892 compounds (solvents, small molecules) facilitates instantaneous predictions of log P, solubilities, and other properties. It is easy to add other molecules to the database with a prescribed ADF calculation. Tutorials show step-by-step how to set up COSMO-RS property calculations with the GUI. Scripting tools enable rapid solvent screening, e.g. to find the solvent combination which best partitions a drug and its main contaminant.