COSMOthermX 2022: Predict Chemical Properties and Accelerate Molecular Design

Transform your chemical research and development with COSMOthermX 2022, the powerful software for predicting thermodynamics and fluid properties without experimental data. Based on the proven COSMO-RS theory, this tool enables chemists and engineers to screen thousands of solvents, predict solubility, partition coefficients, and much more, all in a virtual environment. Download COSMOtherm 2022 to make data-driven decisions, reduce lab work, and innovate faster in chemical product design.

Core Features of COSMOthermX 2022

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.