Re: ORGLIST - orglist Digest - V01 #259

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From: Richard Prankerd (richard.prankerd$##$pharmacy.uq.edu.au)
Date: Wed Apr 28 1999 - 20:45:41 EDT

To List:

In response to the following two posts in the recent interesting discussion
on acetonitrile catalysed deuterium exchange.....ya just can't trust those
computer prediction programs for physicochemical properties!! Instead of
"Go figure...." the watchword should be "Go measure...."

Richard
>------------------------------
>
>Date: Wed, 28 Apr 1999 10:14:49 +0800
>From: Leslie J Harrison <chmhl$##$leonis.nus.edu.sg>
>Subject: acetonitrile pKa
>
>
>The pKa of MeCN is approx. 25.
>
>------------------------------
>
>Date: Wed, 28 Apr 1999 12:19:24 -0400
>From: Hart_MacPherson$##$hc-sc.gc.ca
>Subject: Re: ORGLIST: acetonitrile pKa
>
>just out of interest i ran CH3CN on PALLAS 1.2 for a pKa estimate. the
>results
>were "no acid groups" and "no basic groups", hence no pKa value was estimated.
>
>h. macpherson
>health canada
>ottawa, ontario
>
>------------------------------

Richard J. Prankerd, PhD
Senior Lecturer
School of Pharmacy
University of Queensland Phone: INT + (617) 3365-3179
St Lucia QLD 4072 Fax: INT + (617) 3365-1688
AUSTRALIA richard$##$pharmacy.uq.edu.au
                        http://www.uq.edu.au/pharmacy/rprank.html
(including photo)


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