COSMOthermX 2022 provides a comprehensive and robust platform for the rapid prediction of a wide range of chemical properties crucial for research and industrial application.

• High-Throughput Solvent Screening and Selection

Rapidly identify the optimal solvent for your process. Screen vast virtual libraries of solvents to find candidates with the best solubility, lowest environmental impact, or most suitable separation properties for extraction, crystallization, or reaction engineering.

• Accurate Solubility and Partition Coefficient Prediction

Predict key physicochemical properties with confidence. COSMOtherm 2022 accurately calculates drug solubility in various media, logP (octanol-water partition coefficient), and other partition coefficients, which are vital for pharmaceutical development and environmental fate studies.

• Activity Coefficient and VLE Prediction

Model phase equilibria for process design. Obtain activity coefficients at infinite dilution and predict vapor-liquid equilibrium (VLE) data for binary and multicomponent mixtures, providing essential parameters for the design and optimization of distillation and separation processes.

• Virtual “Computer-Chemistry” and Molecule Optimization

Design better molecules from your desk. Test hypothetical chemical structures before you synthesize them. Tweak molecular structures and instantly see the effect on properties, enabling rational molecular design for tasks like optimizing ionic liquids or designing new extractants.

• Integration with Quantum Chemistry Codes

Generate reliable results from first principles. COSMOtherm 2022 works seamlessly with quantum chemistry programs (like TURBOMOLE) to generate the necessary σ-profiles for any molecule, including novel compounds not found in any database.