COSMO-RS: Thermodynamic properties (log P, pKa)

COSMO-RS calculated log P values (octanol-water partitioning coefficients, kow) in good agreement with experiment

The COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) program allows the prediction of many properties of pure fluids, fluid mixtures, and solutions:

  • activity coefficients, solvation free energies, Henry's law constants
  • solubilities
  • partition coefficients (log P, log kOW)
  • vapor pressure, boiling point of a solvent or mixture
  • vapor-liquid diagrams binary and ternary mixtures (VLE/LLE)
  • excess energies, azeotropes, miscibility gaps
  • composition lines, flash points
  • pKa values

Source data for over 1800 compounds, primarily solvents and small molecules, are available to users to facilitate easy and rapid calculations. Log P, solubilities and other properties are calculated instantaneously. Parameters for any additional compound of choice are easily created by performing Density Functional Theory calculations using our ADF program. Step-by-step tutorials ensure that anyone can learn to carry out, visualize, and analyze COSMO-RS calculations with the included Graphical User Interface.

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