Subject: Hexadecane/water partition coefficients: summary

From: Bruno Bienfait <[email-masked]>
Date: Mon, 02 Jun 1997 13:14:40 -0400

A few weeks ago, I posted the following question:

"
I am looking for a program that can predict the hexadecane/water
partition coefficients for organic molecules.

Also, is there any database available containing exprimental values ? 
"
Many thanks to people who replied.

The programs are :

AMSOL 5.4.1,  QCPE 606 
http://www.ccl.net/ccl/qcpe/QCPE/ent/e12/606.html
http://www.chem.umn.edu
http://www.psc.edu/general/software/packages/amsol/amsol.html
 
Giesen, Storer, Cramer and Truhlar; J. Am. Chem. Soc. 1995, 117,
1057-1068.

ASMOL 6.0, a commercial version distributed by Oxford Molecular (not
available yet) http://pollux.chem.umn.edu/~amsol/

Spartan     http://www.wavefun.com

The new commercial version of AMPAC includes the solvatation model of
AMSOL.

Experimental values are available in the Medchem database from BioByte 
http://clogp.pomona.edu/medchem/chem/qsar-db/index.html

Other experimental data :

M. H. Abraham, G. S. Wittig, R. Fuchs, and E. J. Chambers.
        Thermodynamics of Solute Transfer from Water to Hexadecane. 
        J. Chem. Soc. Perkin Trans. 2, 1990, 291-300.

M. H. Abraham et al
      Journal of Pharmaceutical Sciences, Vol 83 (8), 1994, p 1085

Jian Li et al
	Anal. Chem. vol 65, 1993, p. 1443-1450

 Leo, A. and Hansch, C, et al 
 Chem. Review. 1971, 71, page 533

Bruno

-- 
[ Bruno Bienfait, Ph. D.            Laboratory of Medicinal Chemistry ]
[                                   National Cancer Institute         ]
[ Email : [email-masked]      National Institutes of Health     ]
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