Thermodynamic properties (log P, pKa) with COSMO-RS
Our COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) program
allows the prediction of many properties of pure fluids, fluid mixtures, and solutions:
- 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. Easy to add other molecules to the database with preset ADF calculations. Tutorials show step-by-step how to set up COSMO-RS property calculations with the GUI. Scripting tools enable rapid solvent screening.
COSMO-RS calculated log P values (octanol-water partitioning coefficients, kow) in good agreement with experiment
The COSMO charge density on a COSMO surface (Computed separately with ADF and visualized with ADFview)
Example publications and COSMO-RS documentation
Z. Lei, J. Han, Q. Li, and B. Chen, Process Intensification on the Supercritical Carbon Dioxide
Extraction of Low-Concentration Ethanol from Aqueous Solutions,
Ind. Eng. Chem. Res., 51, 2730-2737 (2012)
G. Gryna'ova, J. L. Hodgson, and M. L. Coote, Revising the mechanism of polymer autooxidation,
Org. Biomol. Chem., 9, 480-490 (2011)
J. N. Louwen and T. Stedeford, Computational assessment of the environmental fate, bioaccumulation, and toxicity potential of brominated benzylpolystyrene,
Toxicol. Mech. Methods, 21, 183-192 (2011)
J. Ho and M. L. Coote, A universal approach for continuum solvent pKa calculations: are we there yet?,
Theor. Chem. Acc., 125, 3-21 (2010)
COSMO-RS documentation: tutorials
, and compound
Free 30-day COSMO-RS trial
Try out COSMO-RS yourself for predicting log P values, solubilities, pKa, etc.: request a free trial.
Evaluate our fully functional ADF modeling suite for 30 days on any machine at your organization, with access to full technical support.
If you have any other questions about COSMO-RS or our computational chemistry suite in general, please e-mail us.