Thermodynamic Property Prediction COSMOtherm predicts a wide range of properties for
mixtures and pure compounds, such as boiling points,
vapor pressures, solubilities, ADME properties, viscosities,
partition coefficients, phase equilibria, phase diagrams,
azeotropes, heat of mixing, reaction thermodynamics,
activity coefficients, sigma profiles, pKa and much more.
The award-winning COSMOtherm is based on quantum
chemistry and the novel COSMO-RS methodology
developed by Andreas Klamt, and so does not suffer from
the same limitations as the group-contribution methods.
COSMOtherm is widely used in chemical process
engineering, environmental chemistry, and life sciences.
Request COSMOtherm Demo...The Demo version is a fully working version, but is
restricted to a limited library of common compounds,
and is available for Windows, Linux and Macintosh.
Teaching Thermodynamics COSMOtherm-Edu is a special version of COSMOtherm for teaching fluid-phase
thermodynamics. It provides vivid graphical insight linking thermodynamic properties
to molecular structure, and includes a limited database of about 280 common
compounds, solvents, and ionic liquids.
COSMOtherm-Edu from $2 per student.
The new COSMOtherm-Edu-A* (annual lease) provides a full year** license for one professor and licenses for a class of up to 250, so the students can run experiments on their own laptops, all for just $499 USD.
Alternatively, COSMOtherm-Edu includes a permanent license for one professor along with the first annual class license for up to 250 students, and is available for $1,200 USD. Additional annual class licenses for up to 250 students for COSMOtherm-Edu cost $199.
*Available only from CAChe Research in North & South America
**If purchased June through September, the license expires on September 30th of the following year Teaching with COSMOtherm (AIChE Presentation 2007)
Solvents & Chemicals Database COSMObase is a database of approximately 4,000 DFT- optimized structures of
common solvents and chemicals. As the database is ready to use with COSMOtherm, it
can save a vast amount of computer time and resources. New compounds can be easily
added using TURBOMOLE DFT/COSMO calculations, or by request.
Ionic Liquids Database COSMObase-IL is a database of about 100 pre-calculated COSMO files of commonly used and commercially available ionic liquid anions and cations. COSMObase-IL facilitates the fast screening of thermodynamic properties and activity coefficients of solutes in these ionic liquids. New anions and cations can be easily added using TURBOMOLE DFT/COSMO calculations, or by request.
Micelle & Biomembrane Modeling COSMOmic models surfactant micelles or biomembranes as
inhomogeneous, layered liquids, allowing the calculation of properties
such as free energy profiles and membrane partition coefficients of
solutes. COSMOmic can deal with neutral or ionic solutes in spherical,
cylindrical or lamellar type membranes.
Similarity Screening with Sigma-profiles COSMOsim is an extension of COSMOfrag (see below). It
performs sigma-profile similarity searches on large libraries of
molecules. Since sigma-profiles correlate closely with ADME
properties and drug-receptor binding, COSMOsim can offer
valuable new ideas for drug analogues that may be missed by
other methods. A key advantage of COSMOsim is its scaffold-
hopping capability, as it is based on similarity of properties rather
than the underlying chemical structures.
High-throughput Screening (ADME) COSMOfrag is a program for the rapid generation of sigma-profiles of
novel compounds from a database of pre-computed DFT COSMO files
of drug-like molecules. Combined with COSMOtherm, it can estimate
thermodynamic properties of new compounds in a fraction of a
second. COSMOfrag is designed for high-throughput applications
such as pharmaceutical R&D, where full DFT calculations on every
candidate molecule would not be practical. When searching large
libraries of candidate molecules for ADME and other thermodynamic
properties, COSMOfrag offers a huge gain in speed and throughput
for only a slight loss in accuracy.
Group license: (permanent) unlimited concurrent users and installations within a single
organizational group of up to 15 persons on the same site of up to 3 miles radius
(e.g. one Professor and his/her students). Department license: (permanent) unlimited concurrent users & installations for up to 20 'Groups'
within one department on the same site of up to 3 miles radius. Site license: (permanent)unlimited concurrent users & installations within a 3 miles radius for one
institution. Annual Lease: Many of the above licenses are available on annual lease or 3-year lease-purchase. PhD license: 3-year lease for one named user (academic only). MSU: Annual contract for maintenance, support & updates includes periodic SW updates (bug fixes
& enhancements), plus email & telephone support for up to 3 trained users. Response time is
typically 1 or 2 business days. First year's MSU is included free with product purchase.
COSMOtherm prerequisites Platforms COSMOtherm is available for Windows®, Linux, and Macintosh.
COSMO files
COSMOtherm requires special "COSMO files" that contain specific pre-formatted information for each
compound or ion, in order to perform its statistical thermodynamic calculations. These COSMO files are
available in pre-packaged libraries or, they can created with certain quantum chemistry programs (see
below). Although, creation of the COSMO files is slow compared to the COSMOtherm calculation itself, the
COSMO files for any new compound need be created only once, then they can be added to a library for future
use. (Tutorial)
Accuracy
The accuracy of COSMOtherm calculations is dependant on using files created by the recommended
settings for the quantum calculation. In addition, from time to time, improvements are made to COSMOtherm
which necessitate changes to the quantum method, such as the recent new cavity construction method.
Hence, it is important that the library or quantum method used to prepare the COSMO files is consistent with
the version of COSMOtherm being used. Only TURBOMOLE and COSMObase are warranted by COSMOlogic to
be maintained up-to-date with the latest version of COSMOtherm.
Before relying on results from COSMO files generated by third-party programs, it is recommended that test
results be compared with results from the appropriate version of the COSMObase library or TURBOMOLE.
COSMO files versus COSMO solvent field
The ability to create the special COSMO files required for COSMOtherm, is based on the published COSMO-RS method, which is quite different from, and not to be confused with, the simple COSMO solvent
field capability that many quantum chemistry programs use. Although,most quantum chemistry programs
include the COSMO solvent field capability, only a few have the additional functionality to create the special
COSMO files required by COSMOtherm.
Recommended sources of COSMO files 1. COSMObase is a library of about 4,500 COSMO files of common solvents and solutes, available as
an extra-cost option. COSMObase-IL is an ionic liquid library of about 150 anions and cations. These
libraries can save a lot of labor and calculation time when dealing with common compounds, and are
available from CAChe Research.
2. TURBOMOLE is a DFT program that can calculate COSMO files for any compound or ion. Turbomole is
fully supported and updated by COSMOlogic to give the optimum results with each new release of
COSMOtherm, and is available from CAChe Research.
Other sources of COSMO files
DISCLAIMER: The following third party programs are able to create COSMO files that may or may not
conform to the standards recommended for use with the latest version of COSMOtherm. Since they have
not been tested by COSMOlogic, no warranties are made as to their suitability. Only TURBOMOLE is
maintained and supported by COSMOlogic and warranted to be fully compatible with COSMOtherm. Please
contact the respective companies and institutions for further information and support for the following:
3. Gaussian: Version 03, Revisions B.01 up to C.01, (between October 2003 and March 2006) of Gaussian
are able to create COSMO files for COSMOtherm. Current versions of Gaussian no longer support
COSMOtherm. Please contact Gaussian Inc. for further details.
4. DMol3: some versions of DMol3 are able to create COSMO files for COSMOtherm. Please contact
Accelrys Software Inc. for further details.
5. GAMESS: although, not in the official release, the ability to create COSMO files has been implemented in
GAMESS. Please contact the GAMESS research group at the University of Zürich for further information. 6. Molpro: Some versions of Molpro may be able to create COSMO files for COSMOtherm, however, this has
not yet been verified. Please contact University College Cardiff Consultants Limited for further details. 7. PQS:all releases since2004 of the ab initio package, PQS, can create COSMO files for COSMOtherm.
Please contact Parallel Quantum Solutions (PQS) for further details. 8. ORCA: Some releases of ORCA can create COSMO files for COSMOtherm. Please contact the University of Bonn for further information.
COSMOlogic telephone support (Germany): 011 49 217 173 1680 (from USA) note that Germany is 6 hours ahead of Eastern Standard Time (NY, USA)
COSMOlogic's unique suite of SW tools* for accurately predicting thermodynamic and physical properties, is distributed and supported in the Americas exclusively by CAChe Research.
