Summary: water/cyclohexane partition database

From: AM <amasunov $#at#$ shiva.hunter.cuny.edu>
Subject: Summary: water/cyclohexane partition database
Date: Fri, 7 Jul 2000 16:48:41 -0400 (EDT)
The original question:
 >  We need data on solvation free energies for as many organic compounds as
 >  possible, especially for non-polar solvent.
 >  Does anyone know of such a database (preferably, on-line, preferably,
 >  free)?
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 I know of ACD labs database and prediction tool for octanol/water
 partition coefficient (and its pH dependence for charged structures)
 http://www.acdlabs.com/products/phys_chem_lab/compare.html
 Unfortunately, you have to buy it or pay monthly fee for Internet access.
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 The replies I got:
 From: "Eldbjørg Sofie Heimstad" <Eldbjorg.Sofie.Heimstad $#at#$
 nilu.no>
 Rolf Claessen's Chemistry Index:
 http://www.claessen.net/chemistry/soft_en.html
 &
 http://www-fbsc.ncifcrf.gov/compenv/app_soft/index.html
 (for instance AMSOL software)
 From: "Dave" <giesen $#at#$ chem.umn.edu>
 You'll find a considerable amount of data at:
 http://comp.chem.umn.edu/amsol/AlkaneSuppTables.html
 which is supplementary material for a paper published in J. Phys. Chem.
 Journal of Physical Chemistry, 99, 7137-7146 (1995)
 From: Kristy Mardis <mardis $#at#$ carb.nist.gov>
  You might want to look at:
 D. J. Giesen, C. J. Cramer, and D. G. Truhlar
 J. Phys. Chem vol 99, p. 7137, 1995
  They provide tables (in supplemental material) of a number of
 experimental solvation free energies in nonpolar solvents.
 From: Flemming Steen Jorgensen <flemming $#at#$ medchem.dfh.dk>
 The following reference contains a lot of free energy of solvation data:
 S. Cabani, P. Gianni, V. Mollica and L. Lepori,
 Group contributions to the thermodynamic properties of non-ionic
 organic solutes in dilute aqueous solution,
 Journal of Solution Chemistry, 1981, vol. 10, number 8, pp. 563-595.
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 Thank you all who replied!
 Artem
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