From owner-chemistry@ccl.net Sun Jan 11 06:00:01 2009 From: "David Turner d.turner..simcyp.com" To: CCL Subject: CCL: Molar Volumes Message-Id: <-38414-090111055904-16150-026wGHB4ObVExPEw18/13Q::server.ccl.net> X-Original-From: "David Turner" Date: Sun, 11 Jan 2009 05:59:00 -0500 Sent to CCL by: "David Turner" [d.turner-.-simcyp.com] Correction: The last sentence of my previously submitted message regarding molar volume calculations should have read "My intended use for molar volumes is within the Hayduk-Laudie equation for estimating aqueous diffusion coefficents of molecules in solution." Apologies for the previous error. David From owner-chemistry@ccl.net Sun Jan 11 15:00:00 2009 From: "Jerome Kieffer jerome.Kieffer:-:terre-adelie.org" To: CCL Subject: CCL: Molar volume Message-Id: <-38415-090111094623-24854-pLqRcnHTSUQpYoTFrPWzfg===server.ccl.net> X-Original-From: Jerome Kieffer Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-15 Date: Sun, 11 Jan 2009 14:47:32 +0100 Mime-Version: 1.0 Sent to CCL by: Jerome Kieffer [jerome.Kieffer(0)terre-adelie.org] On Sat, 10 Jan 2009 13:54:29 -0500 "David Turner d.turner**simcyp.com" wrote: > I'm looking for a list of the atomic parameters required to estimate > molar volume via the LeBas (or similar) additive method. This would be > for the typical atom types found in drug-like small molecules and could > be atom or fragment-based. I realise there are many commercial packages a= vailable to do this but I don't have access to these at present and=20 > anyway want to create a look-up table of my own. The main use for molar v= olumes is for use in the Hayduk-Laudie equation for estimating aqueous diff= usion coefficents for molecules in solution. There is a publication in an Acta Cryst B on atomic volumes. http://journals.iucr.org/b/issues/2002/03/02/bk0101/bk0101.pdf --=20 J=E9r=F4me KIEFFER =20 http://www.terre-adelie.org