From owner-chemistry %-% at %-% ccl.net Tue May 9 06:24:01 2006 From: "andras.borosy[-]givaudan.com" To: CCL Subject: CCL:G: Calculation of pka Message-Id: <-31715-060509054830-9484-4rueGL44kDMmBcaj4lb2XA+*+server.ccl.net> X-Original-From: andras.borosy=givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 0035DE0CC1257169_=" Date: Tue, 9 May 2006 11:48:22 +0200 MIME-Version: 1.0 Sent to CCL by: andras.borosy:givaudan.com This is a multipart message in MIME format. --=_alternative 0035DE0CC1257169_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear Kevin, I am afraid there are no free software for that, but commercial vendors=20 must reduce the prices for academic sectors. I would suggest ACD pKa=20 calculator. It is very fast, and reliable. Regards, Andr=E1s Borosy > Hi, > Gaussian98 can do it. > -dipankar roy >=20 > > Sent to CCL by: kevin abbot [kevanabbot=3D-=3Dyahoo.com] > > > > --0-147654940-1147098689=3D:16061 > > Content-Type: text/plain; charset=3Diso-8859-1 > > Content-Transfer-Encoding: 8bit > > > > Hi folks, > > My question is really simple: are there some programs (free of=20 charge) > > that permit to calculate pka of a determinated compound? > > > > Any help is appreciated > > > > Kevin > > > > =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F > > Do You Yahoo!? > > Tired of spam? Yahoo! Mail has the best spam protection around > > http://mail.yahoo.com > > --0-147654940-1147098689=3D:16061 > > Content-Type: text/html; charset=3Diso-8859-1 > > Content-Transfer-Encoding: 8bit > > > >
Hi folks,
My question is really simple: are there=20 some > > programs (free of charge) that permit to calculate pka of a=20 determinated > > compound?
 
Any help is appreciated
> >
 
> >=20
Kevin

=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F
Do > > You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam=20 protection > > around
http://mail.yahoo.com > > --0-147654940-1147098689=3D:16061--> > > > > > > >=20 >=20 > *********************************************** > Dipankar Roy > Graduate Student of Prof. R. B. Sunoj > Computational Chemistry Laboratoty > Dept. of Chemistry > Indian Institute of Technology, Bombay > India - 400076 > Phone: +91-22-2576-4130(lab) > *********************************************** >=20 > GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE > GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. > - PROF. LEN SHAPIRO, NDSU >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D->=20> http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage >=20> http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage >=20 > Subscribe/Unsubscribe:=20 > http://www.ccl.net/chemistry/sub=5Funsub.shtml >=20>=20 > Job: http://www.ccl.net/jobs=20>=20 > Search Messages: http://www.ccl.net/htdig (login: ccl, Password:=20 search) >=20>=20>=20>=20 >=20 --=_alternative 0035DE0CC1257169_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Kevin,

I am afraid there are no free softwa= re for that, but commercial vendors must reduce the prices for academic sector= s. I would suggest ACD pKa calculator. It is very fast, and reliable.

Regards,

Andr=E1s Borosy

> Hi,
>   Gaussian98 can do it.
> -dipankar roy
>
> > Sent to CCL by: kevin abbot [kevanabbot=3D-=3Dyahoo.com]
> >
> > --0-147654940-1147098689=3D:16061
> > Content-Type: text/plain; charset=3Diso-8859-1
> > Content-Transfer-Encoding: 8bit
> >
> > Hi folks,
> >   My question is really simple: are there some programs (free of charge)
> > that permit to calculate pka of a determinated compound?
> >
> >   Any help is appreciated
> >
> >   Kevin
> >
> > =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F
> > Do You Yahoo!?
> > Tired of spam?  Yahoo! Mail has the best spam protection around
> > http://mail.yahoo.com
> > --0-147654940-1147098689=3D:16061
> > Content-Type: text/html; charset=3Diso-8859-1
> > Content-Transfer-Encoding: 8bit
> >
> > <div>Hi folks,</div>  <div>My question is really simple: are there some
> > programs (free of charge) that permit to calculate pka of a deter= minated
> > compound?</div>  <div>&nbsp;</div>  <div>Any help is appreciated</div>
> > <div>&nbsp;</div>
> > <div>Kevin</div><p>=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F<br>Do
> > You Yahoo!?<br>Tired of spam?  Yahoo! Mail has the best spam protection
> > around <br>http://mail.yahoo.com
> > --0-147654940-1147098689=3D:16061-->
> >
> >
> >
>
>
> ***********************************************
>    Dipankar Roy
>    Graduate Student of Prof. R. B. Sunoj
>    Computational Chemistry Laboratoty
>    Dept. of Chemistry
>    Indian Institute of Technology, Bombay
>    India - 400076
>    Phone: +91-22-2576-4130(lab)
> ***********************************************
>
>  GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE
>  GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT.
>                        - PROF. LEN SHAPIRO, NDSU
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D-
>
>
>
>
>
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