COSMOthermX 18.0 is a comprehensive graphical workflow platform for COSMO-RS thermodynamic property predictions. Combining quantum chemistry results with statistical thermodynamics, it enables users to calculate solution-phase equilibrium properties without extensive experimental fitting parameters.

 The software reads COSMO σ-surface files (*.coskf) generated from quantum mechanical calculations (such as TURBOMOLE, ADF), and predicts thermodynamic properties of pure substances and multi-component mixtures over defined temperature ranges.

 Core Capabilities

 1. High-throughput solvent screening

Rapid virtual screening of solvent libraries to identify optimal candidates for crystallization, extraction, reaction media and separation processes.

2. Physicochemical property prediction 

- Solubility of solids, liquids and gases in single or mixed solvents

- Activity coefficients, partition coefficients (LogP, LogD)

- Vapor pressure, solvation free energy, Henry’s constants

- Liquid-Liquid Equilibrium (LLE), Vapor-Liquid Equilibrium (VLE), Solid-Liquid Equilibrium (SLE) and phase diagrams

- pKa, interfacial tension and excess thermodynamic functions

 3. Conformer management & σ-profile visualization

Built-in viewer for molecular σ-surfaces and σ-profiles, supporting conformer weighting for improved prediction accuracy.

4. Batch calculation & scripting support

Supports manual GUI operation and batch job submission, suitable for automated high-throughput computational workflows.

 Typical Application Fields

 Pharmaceutical formulation and cocrystal screening, fine chemical process development, ionic liquid research, environmental chemistry, separation engineering, and computational solvent design.