COSMOthermX 19 is a version of the COSMOthermX software from COSMOlogic (now integrated into BIOVIA COSMO by Dassault Systèmes), a predictive thermodynamics tool based on the COSMO-RS (COnductor-like Screening MOdel for Realistic Solvents) theory. It enables chemists, chemical engineers, and formulation scientists to calculate and predict fluid phase properties such as solubility, partitioning, vapor-liquid equilibria, activity coefficients, and phase diagrams for pure compounds, mixtures, and electrolytes at varying temperatures and pressures. The software uses quantum chemically derived surface charge densities for accurate, first-principles predictions without extensive experimental data, accelerating R&D in pharmaceuticals, chemicals, and materials science. Released around 2020, COSMOthermX 19 supports advanced workflows via a user-friendly GUI and command-line options. As of September 25, 2025, newer versions like 2025.1 are available, but 19 remains supported for legacy users and is accessible through the official portal.

Key Features

• Property Predictions: Computes chemical potentials for solutes in solvents, enabling forecasts of solubility, logP (partition coefficients), vapor pressures, and Henry’s law constants.

• Mixture Handling: Supports multi-component systems, including electrolytes and polymers, with tools for phase equilibrium and excess properties.

• Visualization and Analysis: Integrated tools for sigma-profiles (surface charge distributions), 3D molecular views, and graphical outputs.

• Integration: Compatible with quantum chemistry packages like TURBOMOLE for COSMO file generation; scripting for batch calculations.

• Applications: Ideal for solvent screening, reaction engineering, and environmental fate modeling.

What’s New in COSMOthermX 19

Compared to prior versions (e.g., 16/17), COSMOthermX 19 introduces refinements in parameterization for broader chemical space coverage, improved accuracy for polar and hydrogen-bonding systems, and enhanced GUI for workflow efficiency. Key updates include:

• Reparameterization: Updated COSMO-RS parameters for better predictions of logP and solubility in diverse solvent mixtures, extending beyond empirical models.

• Electrolyte Support: Enhanced handling of ionic liquids and salts for applications in deep eutectic solvents and co-crystal screening.

• Performance Optimizations: Faster computations for large datasets via multi-threading; new export formats for integration with third-party tools.

• User Interface: Streamlined compound selection, property calculation wizards, and visualization enhancements for sigma-moments and activity coefficients.