Subject: Re: CCL:PKa

From: "Philip H. Howard" <[email-masked]>
Date: Wed, 23 Oct 1996 10:56:13 -0400 (EDT)

On Mon, 21 Oct 1996, jianghua wang wrote:

> Heli, everyone:
> 
> I am lookIs there any porogram which acan calculated PkaKa for
> small pmoleculle? Any suggestion should beThe dsuggestion will be appreciated.
> 
> Joshua Wang
> 
> CCNY
> Phys. Dept.
> New York, NY 10031
> 
> 
You might want to try pKalc. We have found it gives reasonable results.
http://www.acs.org/pubgen/software/pkalc.htm
Also, EPA and the U. of Georgia has developed a program
called SPARC that will estimate pKa. See
Hilal, S.H., L.A. Carreira and S.W. Karickhoff. 1994.
Estimation of chemical reactivity parameters and physical properties of
organic molecules using SPARC. In Quantitative Treatments of
Solute/Solvent Interactions: Theoretical and Computational Chemistry Vol 1
291-353.

Philip H. Howard                        Phone:	315-426-3350
Environmental Sciences Center           Fax:	315-426-3429
Syracuse Research Corporation           Email:	[email-masked]
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Syracuse, NY 13210