BIOVIA COSMOtherm 2026.0: Universal Liquid-Phase Thermodynamic Property Prediction Software

BIOVIA COSMOtherm 2026.0 is a universal tool for the predictive calculation of thermodynamic properties of liquids, uniquely combining quantum chemistry and thermodynamics . Based on the COSMO-RS (Conductor-like Screening Model for Real Solvents) method, it calculates the chemical potential of molecules in mixtures at a given temperature using molecular surface charge information derived from quantum chemical calculations.

This first-principles approach allows reliable predictions for a wide range of pure compounds and mixtures, extending into unknown chemical spaces where experimental data is unavailable . The software offers a versatile toolbox suitable for both non-specialists and simulation experts, with its greatest advantages being general applicability and high predictivity . An optional database, BIOVIA COSMObase, containing pre-calculated charge distributions for approximately 12,000 organic compounds, is available to streamline workflows.

👥 Primary Users

This professional thermodynamic property prediction software is designed for:

• Computational Chemists & Chemical Engineers predicting thermodynamic properties of pure compounds and mixtures without experimental data

• Pharmaceutical Researchers screening solubility, partitioning, and co-crystal formation for drug development 

• Material Scientists evaluating solvent selection and predicting properties of ionic liquids and deep eutectic solvents

• Environmental Chemists estimating vapor pressure, Henry’s constant, and atmospheric lifetime of chemicals 

• Process Engineers performing vapor-liquid and liquid-liquid equilibrium calculations for separation process design

⚡ Key Features & Capabilities

🧪 Thermodynamic Property Prediction

BIOVIA COSMOtherm calculates a wide range of liquid-phase thermodynamic properties :

• Phase Equilibria: Vapor pressure, boiling point, vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid-liquid equilibrium (SLE), and multi-component multi-phase equilibria .

• Solubility & Partitioning: Solubility of solids and gases, gas solubility, activity coefficients, Henry’s constant, and partition coefficients (log P) .

• Acidity & Basicity: Acid dissociation constants (pKa) prediction .

• Interfacial Properties: Interfacial tension and interfacial free energy .

• Transport Properties: Density and viscosity prediction .

• Reaction Properties: Reaction equilibrium constants and reaction free energies .

• Environmental & Safety: Flash point prediction and atmospheric lifetime estimation .

🔬 Advanced Modeling Capabilities

• COSMOmic Module: Predicts micelle-related and membrane-related properties .

• Ionic Liquids: Calculation of various properties for ionic liquids .

• Polymers: Prediction of properties in molten polymer systems .

• Mesoscale Parameters: Calculation of mesoscale parameters for coarse-grained modeling .

• Screening Functionality: Allows rapid screening of solvents and cosolvents for specific applications .

🆕 What’s New in Version 2026.0