From owner-chemistry@ccl.net Fri Jan 14 16:27:00 2022 From: "Fedor Goumans goumans#,#scm.com" To: CCL Subject: CCL: organometallics compounds solubility from COSMO-RS Message-Id: <-54584-220114155318-29457-swZKIusWQsiwSs6K+Ci8+A.@.server.ccl.net> X-Original-From: Fedor Goumans Content-Language: en-US Content-Type: multipart/alternative; boundary="------------h7Hy0XV82Mbdk17QYHq8lSrF" Date: Fri, 14 Jan 2022 21:53:10 +0100 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [goumans-x-scm.com] This is a multi-part message in MIME format. --------------h7Hy0XV82Mbdk17QYHq8lSrF Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 7bit Hi, Solubility 'high' means it is highly soluble. If the compound is a solid, the heat of fusion and melting temperature can affect the absolute prediction of solubility quite significantly: do you have good values for those? Originally COSMO-RS was parametrized for organic molecules only indeed. You can check out the 1995+1998 paper and 2005 book by COSMO-RS inventor Andreas Klamt. With COSMO-RS there is some predictability outside of the parametrization space, so transition metal complexes can in principle be treated (unlike, for instance, group-based methods like UNIFAC which do not have parameters for transition metals). There are some reparametrizations that include transition metal complexes (e.g. COSMOSAC-LANL) which may provide better predictions. Hope this helps, Kind regards, Fedor On 13/01/2022 20:37, may abdelghani may01dz[A]yahoo.fr wrote: > Hello, > Is the COSMO-RS method limited to estimating organic compound > solubility? I tried it on a system with a copper atom, and instead of > the solubility value, the result was the term "height" (see attached > image). > -- Dr. T. P. M. (Fedor) Goumans Chief Customer Officer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials --------------h7Hy0XV82Mbdk17QYHq8lSrF Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 7bit

Hi,

Solubility 'high' means it is highly soluble. If the compound is a solid, the heat of fusion and melting temperature can affect the absolute prediction of solubility quite significantly: do you have good values for those?

Originally COSMO-RS was parametrized for organic molecules only indeed. You can check out the 1995+1998 paper and 2005 book by COSMO-RS inventor Andreas Klamt.
With COSMO-RS there is some predictability outside of the parametrization space, so transition metal complexes can in principle be treated (unlike, for instance, group-based methods like UNIFAC which do not have parameters for transition metals). There are some reparametrizations that include transition metal complexes (e.g. COSMOSAC-LANL) which may provide better predictions.

Hope this helps,

Kind regards,

Fedor

On 13/01/2022 20:37, may abdelghani may01dz[A]yahoo.fr wrote:
Hello,
Is the COSMO-RS method limited to estimating organic compound solubility? I tried it on a system with a copper atom, and instead of the solubility value, the result was the term "height" (see attached image).

-- 
Dr. T. P. M. (Fedor) Goumans
Chief Customer Officer
Software for Chemistry & Materials BV
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands

https://www.scm.com
https://twitter.com/SCM_Amsterdam
https://www.linkedin.com/company/software-for-chemistry-&-materials
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