pKa calculation

[rrm1987]

i have organic metal complex.I am not very sure about the pKa of that compound.How to calculate it?

[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.

[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/