Subject: Summary: water/cyclohexane partition database

From: AM <[email-masked]>
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" <[email-masked]>

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" <[email-masked]>

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 <[email-masked]>

 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 <[email-masked]>

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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