From owner-chemistry@ccl.net Sat Jan 15 18:00:00 2022 From: "may abdelghani may01dz[*]yahoo.fr" To: CCL Subject: CCL: organometallics compounds solubility from COSMO-RS Message-Id: <-54585-220115163226-6181-Q/GEDb3XjfzlBllfq5urCA^server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="----=_Part_944683_71535669.1642282359455" Date: Sat, 15 Jan 2022 21:32:39 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz]_[yahoo.fr] ------=_Part_944683_71535669.1642282359455 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable thank you very much. Le vendredi 14 janvier 2022, 23:10:05 UTC+1, Fedor Goumans goumans#,#sc= m.com a =C3=A9crit : =20 =20 =20 Hi, =20 Solubility 'high' means it is highly soluble. If the compound is a solid, t= he heat of fusion and melting temperature can affect the absolute predictio= n of solubility quite significantly: do you have good values for those? =20 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 Andre= as Klamt. With COSMO-RS there is some predictability outside of the parametrization = space, so transition metal complexes can in principle be treated (unlike, f= or instance, group-based methods like UNIFAC which do not have parameters f= or transition metals). There are some reparametrizations that include trans= ition metal complexes (e.g. COSMOSAC-LANL) which may provide better predict= ions. =20 Hope this helps, =20 Kind regards, =20 Fedor =20 On 13/01/2022 20:37, may abdelghani may01dz[A]yahoo.fr wrote: =20 =20 Hello, Is the COSMO-RS method limited to estimating organic compound sol= ubility? I tried it on a system with a copper atom, and instead of the solu= bility value, the result was the term "height" (see attached image). =20 --=20 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 =20 ------=_Part_944683_71535669.1642282359455 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

thank you very much.

=20

=20

Le vendredi 14 janvier 2022, 23:10:05 UTC+1, Fedor Goum= ans goumans#,#scm.com <owner-chemistry:+:ccl.net> a =C3=A9crit :

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

O= n 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 t= ried it on a system with a copper atom, and instead of the solubility value= , the result was the term "height" (see attached image).

=20

--=20
Dr. T. P. M. (Fedor) Goumans
Chief Customer Officer
Software for Chemistry & Materials BV
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands

https://www.s=
cm.com
https://twitter.com/SCM_Amsterdam
https://www.linkedin.com/company/sof=
tware-for-chemistry-&-materials

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