Re: CCL:prediction of DeltaG (solv) from octanol

Dave, you may be right. But COSMO-RS, which is a combination of a
 dielectric continuum model with a statistical thermodynamic
 approach can very well handle octanol and even much more complicated solvents
 and solvent mixtures.
 Andreas
 "Shobe, Dave" schrieb:
 >
 > 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 ^at^ sud-chemieinc.com
 >
 > Don't bother flaming me: I'm behind a firewall.
 >
 >
 >
 > -----Original Message-----
 > From: Teodorico Ramalho [mailto:teo ^at^ epq.ime.eb.br]
 > Sent: Friday, December 28, 2001 8:27 PM
 > To: chemistry ^at^ 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.
 >
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