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I strongly prefer David Evans' pka table. Much more comprehensive... http://evans.rc.fas.harvard.edu/pdf/evans_pKa_table.pdf. Edit: Dead Link. As someone who does lots of non-aqueous acid/base chemistry, it might be useful to say what solvent or phase this is in (e.g. p K as in water).
Does anyone know of any online free or cheap software that can roughly calculate the PKA of an organic compound? I'm working with a lot of synthetic cannabinoids that have a protonatable nitrogen and need roughly their PKA values.
This is a tutorial designed to introduce users to calculating pKa values of simple molecules utilizing Gaussian 09. Users are expected to have a foundation in Unix/Linux (see Linux primer tutorial).
27 Οκτ 2017 · This page by Professor Hans Reich (UW-Madison) provides a collection of common structural motifs in Organic Chemistry and their corresponding pKa values.
ACD Percepta has good tools for this. https://pka.allchemy.net/ You can get your SMILES off Chemdraw and plug it in. There are many available online, many are based on empirical parameters that are reliable on very few sets of compounds.
1 Μαρ 2015 · Aqueous acid dissociation free energies for a diverse set of 57 monoprotic acids have been calculated using a combination of experimental and calculated gas and liquid-phase free energies.
7 Ιουλ 2024 · This pKa calculator helps you find the pKa from pH with the Henderson-Hasselbalch equation or with acid dissociation constant (Ka) values.
