From chemistry-request@server.ccl.net Wed Jan 2 11:24:59 2002 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g02GOxS20702 for ; Wed, 2 Jan 2002 11:24:59 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id LAA19113; Wed, 2 Jan 2002 11:24:25 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Wed, 02 Jan 2002 11:24:58 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0GPB00DN8JZS9Q@lvlmail.unitedcatalysts.com>; Wed, 02 Jan 2002 11:19:04 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Wed, 02 Jan 2002 11:23:23 -0500 Content-return: allowed Date: Wed, 02 Jan 2002 11:23:12 -0500 From: "Shobe, Dave" Subject: RE: prediction of DeltaG (solv) from octanol To: "'Teodorico Ramalho'" Cc: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629D01C157EF@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g02GOxS20703 What you need is the dielectric constant for 1-octanol. But (and this is for general CCL consumption) I am a bit skeptical that dielectric-continuum models are useful for surfactantlike solvents such as 1-octanol. Any comments? --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Teodorico Ramalho [mailto:teo@epq.ime.eb.br] Sent: Friday, December 28, 2001 8:27 PM To: chemistry@ccl.net Subject: CCL:prediction of DeltaG (solv) from octanol Hi CCL's, I would like of make solvation calculation utilised PCM model with G98w, OCTANOL 1. This solvent is not defined to this type calculation. I used keyword: EPS to define dielectric constant and RSOLV to define solvent radius of ocatanol. However, the DeltaG (solv) no was calculed. Anybory know how I make to obtain DeltaG (solv) to some molecules in octanol with pcm model from G98 rev A11. Thank you for help me. With kind regards, Teodorico C. Ramalho.