PhysChem Suite Description
Calculate the physicochemical properties of organic compounds such as boiling point, aqueous solubility and logD, logP, pH, pKa, and other molecular descriptors from chemical structure.
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ChemicalSafety
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BIOVIA COSMOtherm
BIOVIA COSMOtherm represents a sophisticated implementation of COSMO-RS that merges principles of quantum chemistry with thermodynamics to forecast the thermodynamic characteristics of liquid substances. It computes the chemical potential of molecules in both pure and mixed liquids at varying temperatures, thus allowing for the estimation of various properties including solubility, partition coefficients, vapor pressures, and phase diagrams. In contrast to other approaches, COSMOtherm utilizes thermodynamically consistent equations to derive properties as a function of concentration and temperature, which enhances its accuracy. This tool is capable of predicting the solubility of liquids, solids, and gases, as well as providing values for activity coefficients, two-phase partitioning such as LogP, phase behavior, vapor pressures, free energy of solvation, pKa, energy of transfer to liquid-liquid interfaces, micellar and membrane partitioning, and interfacial tension. Additionally, COSMOtherm is equipped with a user-friendly graphical interface alongside a command-line version, facilitating smooth integration into pre-existing workflows, making it a versatile choice for researchers in the field. Its comprehensive capabilities make it a valuable asset for those seeking to understand complex liquid systems more thoroughly.
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Integrations
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Company Details
Company:
ACD/Labs
Year Founded:
1994
Headquarters:
Canada
Website:
acdlabs.com/products/percepta-platform/physchem-suite/
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Product Details
Platforms
Windows
PhysChem Suite Features and Options
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