BIOVIA COSMOtherm Fewer Complications > Dassault Systemes

Predictive Thermodynamics for Liquids

BIOVIA COSMOtherm is the universal tool for predictive property calculation of liquids, and combines quantum chemistry and thermodynamics in a unique fashion. It calculates the chemical potential of almost any molecule in almost any pure or mixed liquid at variable temperature, i.e. it predicts how happy a molecule is in a certain liquid environment. This is the key for the prediction of a multitude of properties required in industrial applications or academic research, including solubility, partitioning, vapor pressure, and complete phase diagrams.

In contrast to several other available methods BIOVIA COSMOtherm is able to predict properties as function of concentration and temperature by applying thermodynamically consistent equations.


Predictable Properties

  • Solubility of liquids, solids and gases
  • Activity coefficients, two-phase partitioning (e.g. LogP), liquid extraction
  • Conformer relevance in different mixtures
  • Phase behavior: liquid-liquid, liquid-vapor and liquid-solid equilibria
  • Vapor pressures, free energy of solvation, Henry's law constant
  • pKa, dependence of chemical reaction equilibria on the solvent
  • Energy of transfer to a flat liquid-liquid interface
  • Micelle and membrane partitioning
  • Interfacial tension, adsorption and environmental properties
COSMOtherm Predictable Properties > Dassault Systemes

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