optimizing solvent mixtures for solubility or extraction.UNIFAC & QSPR prediction of many properties.quick sigma profiles for COSMO-RS & COSMO-SAC.Overview: our developer Nick Austin talks you through some key features in COSMO-RS: to find the solvent combination which best partitions a drug and its main contaminant, or to determine the best excipients. Scripting tools enable rapid solvent screening, e.g. Tutorials show step-by-step how to set up COSMO-RS property calculations with the GUI. It is easy to add other molecules to the database with a prescribed ADF calculation and quick estimation from SMILES strings. excess energies, azeotropes, miscibility gapsĪ database of over 2500 compounds containing solvents & small molecules ( list) and ionic liquids ( list, tutorial ionic liquids) facilitates instantaneous predictions of log P, solubilities, and other properties.vapor pressures, boiling points, vapor-liquid diagrams binary and ternary mixtures (VLE/LLE).activity coefficients, solvation free energies, Henry’s law constants.p K a values (empirical fit improves predictions: tutorial).
solubilities, partition coefficients (log P, log kOW).
Instantaneous thermodynamic property prediction Properties from COSMO-RS have predictive power outside the parametrization set, as opposed to empirical models (e.g. The COnductor-like Screening MOdel for Realistic Solvents calculates thermodynamic properties of fluids and solutions based on quantum mechanical data. COSMO-RS Fluid thermodynamics from quantum mechanics
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