COSMOtherm calculations of thermodynamical properties of mixtures are based on the results of quantumchemical COSMO calculations (summarized in "COSMO files"). COSMOlogic offers a large database of COSMO files for a wide variety of compounds calculated at various levels of quantumchemical theory. The COSMO files in the COSMO database directly can be used by COSMOtherm and thus can considerably reduce or even obliterate the effort of doing quantumchemical COSMO calculations prior to COSMOtherm applications.
The COSMO database includes almost all common solvents, ranging from small molecules (e.g. water, acetone, dichloromethane, ...) to large and complex substances (e.g. mixed chlorinated and fluorinated solvents, terpenes, fatty acids/esters, oils, glycol and glycerol esters, ...). In addition, the COSMO database includes common substances from many areas of organic inorganic and polymer chemistry, covering substance classes with all kinds of functional groups (e.g. alkanes, alkenes, alkynes, alcohols, ethers, carbonyls, acids, esters, amines, amides, nitro- and cyano-compounds, aryls and heterocycles, halogenated compounds and organic compounds including sulfur, phospor and boron).
For each molecule, the COSMObase includes a COSMO file (holding the results of a quantumchemical calculation using the COSMO model, a gas phase energy file (holding the results of a quantumchemical calculation without the COSMO model), a CAR-file holding the molecular geometry and for some of the molecules also a property file holding pure compound data for that substance such as vapor pressure (in the form of Wagner or Antoine equation coefficients). All substances in COSMObase are identified by their CAS registry number.
Currently, the COSMO database includes over 3000 molecules. It will be extended to approximately 5000 compounds in near future. The COSMO database is available for the following quantumchemical methods:
If you are interested to get access to COSMObase, please contact us.
System requirements for the COSMObase.