Re: ORGLIST - orglist Digest - V01 #249

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From: Richard Prankerd (richard.prankerd$##$pharmacy.uq.edu.au)
Date: Mon Apr 05 1999 - 19:36:24 EDT

Jacob (and other readers):

I've followed the (so far) short discussion on size parameters of solvent
molecules and note the reply below. However, I note nothing was said about
computer programs for calculating size parameters. I would have thought
that there would be numerous modelling systems for estimating these
quantities. Any comment on this aspect of molecular description, for
solvents as well as solute molecules, would be welcome.

Regards
Richard

>
>Date: Tue, 30 Mar 1999 12:53:42 +0300
>From: zabicky$##$bgumail.bgu.ac.il (Jacob Zabicky)
>Subject: Re: ORGLIST: Query
>
>
>>Hi there
>>I have been trying to find kinetic diameters, Van der Waal's radius
>>and/or other size parameters of molecules like ethanol, methanol, DMF,
>>etc. have looked all over but can't find any. Is there any place that I
>>would find these things?? Any help will be appreciated. Thanks.
>>Hormuzd R. Mulla
>>
>
>Hello Hormuzd,
>
>I would look in various sources:
>
>1. In the Landolt-Boerenstein collection, in the volumes referring to
>molecular properties.
>
>2. In advanced books on Physical Chemistry chapters related to
>intermolecular energy, even if they are a few dacades old. For example, in
>that of Moelwyn-Hughes (1957) you find quite a nice treatment of Mie's
>equation and the Lennard-Jones' equation.
>
>3. In books on thermodynamic properties of fluids you may find listed the
>"acentric factor" and the Lennard-Jones parameters for many compounds. The
>acentric factor is related to the symmetry of the molecules and affects
>vapor-liquid equilibria. Chemical engineers use these books for estimation
>of system properties that serve as basis for process design. A good one of
>that class is R. C. Reid, J. M. Prausnitz and B. E. Poling, "The properties
>of Gases and Liquids," McGraw-Hill.
>
>Hope this is useful,
>
>Jacob

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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