pKa calculation
Posted: Mon Jul 30, 2012 6:29 am
by rrm1987
i have organic metal complex.I am not very sure about the pKa of that compound.How to calculate it?
Re: pKa calculation
Posted: Mon Jul 30, 2012 3:01 pm
by tom jupille
That's not really a chromatography questions, but the answer is: you would have to measure the pH of at a known concentration and plug that into the Henderson-Hasselbalch equation.
Re: pKa calculation
Posted: Thu Aug 02, 2012 2:05 pm
by carls
Calculation of pKa is not a trivial task. The link below is an online tool that does this for you. You can input the chemical name (if a relatively common compound) or draw or load the structure (structure search). After inputting your molecule, click search. Once your molecule has been found a screen with physical propoerties will be shown. Click "show all" to see the calculated/predicted pKa. This should be considered an estimate since it is a calculated value but I found it to be close in most cases.
http://www.chemicalize.org/