From newton%gandal.dnet _-at-_)server.uga.edu  Tue Mar  2 10:30:30 1993
Date: Tue, 2 Mar 93 15:30:30 -0500
Message-Id: <9303022030.AA02605;at;server.uga.edu>
From: newton%gandal.dnet#* at *#server.uga.edu
To: "chemistry:~at~:ccl.net"%SERVER.dnet:~at~:server.uga.edu
Subject: Summary of Benson rule programs


Dear Netters:

Several days ago I posed the following:
"Do any programs exist which estimate thermochemical values from an input
 structure diagram using Benson's additivity rules (or any other scheme)?
 Gary Newton UGa E-MAIL newton: at :bscf.uga.edu"

I received two viable replies, which follow:
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Ed Ritter replied:

	I have developed a (DOS) computer program called THERM which can
be used to estimate thermodynamic properties for radicals and molecules.
The program requires a math co-processor on all but 486 machines,
and takes up about 1 Mb of space on the hard disk.

Ed Ritter - Villanova Univ. e-mail  eritter -A_T- vill.edu

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Horst Boegel replied:

Dear CC- users,                                    1.3.1993
     GARY NEWTON asked :

"Do any programs exist which estimate thermochemical values from an input
 structure diagram using Benson's additivity rules (or any other scheme)?
 Gary Newton UGa E-MAIL newton /at\bscf.uga.edu"

Yes. We wrote a PC-program for handling chemical structures from a mouse-
     drawn structural formula with automatic generation of the Connection
     Table. From this CT we are able to calculate a lot of topological
     Indices. Up to now the BENSON's schema to predict the Heat of Formation
     and the Heat Capacity is included. At the moment the structural para-
     meters for hydrocarbons are implemented.
     More information from:
       Horst Boegel:    boegel {*at*} chemie.th-merseburg.dbp.de
			or phone: +3461 46 2127 (Germany)
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