CCL:G: Calculation of pka

 Sent to CCL by: Marcin Krol [mykrol(_)]
 It depends on how accurately you want to calculate pKa and how much time
 you want to spend doing it. You can either use a
 free pKa calculator such as Sparc -
 very quick, but probably accuracy depends on your molecule belonging to
 the test set. Check their reference, I can't open it.
 Or you can go the tedious way and calculate it from
 first principles (eg in gaussian, see eg. Liptak etal. JACS 2002
 124:6421, Gao etal. JPCA 2005 109:10776), but you are also not guaranteed
 to get good results (my own experience).
 Hope this helps
 > Sent to CCL by: kevin abbot []
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 > 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