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:

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, e.g. to find the solvent combination which best partitions a drug and its main contaminant.
COSMO-RS assumes ideal gas behavior in the vapor phase and incompressible liquids. As such, it is less accurate for high-pressure conditions.

log P octanol water partitioning coefficients COSMO-RS vs. experiment
COSMO-RS calculated log P values (octanol-water partitioning coefficients, kow) in good agreement with experiment
ADFview COSMO surface
The COSMO charge density on a COSMO surface (Computed separately with ADF and visualized with ADFview)

Documentation and selected publications

COSMO-RS documentation: tutorials, manual, compound database, and Ionic Liquid database
Gas Solubility in Ionic Liquids
Key concepts: COSMO-RS, solubility, Ionic Liquids

Z. Lei, C. Dai, and B. Chen, Gas Solubility in Ionic Liquids, Chem. Rev., 114, 1289-1326 (2014).

COSMO-SAC-2013: Improved thermodynamic properties predictions
Key concepts: COSMO-SAC, COSMO-RS, Thermodynamics, Thermochemistry, Thermal properties, VLE, Vapor pressure

R. Xiong, S. I. Sandler, and R. I. Burnett, An Improvement to COSMO-SAC for Predicting Thermodynamic Properties, Ind. Eng. Chem. Res., 53, 8265–8278 (2014).

P. Nowak et al. Analytical aspects of achiral and cyclodextrin-mediated capillary electrophoresis of warfarin and its two main derivatives assisted by theoretical modeling, J. Chromatogr. A 51, 106-113 (2015)
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)

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.

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