Sign up ×
Chemistry Stack Exchange is a question and answer site for scientists, academics, teachers and students. It's 100% free, no registration required.

I would like to know What is the best method for predicting the water solubility (and in other solvents) of a compound given its molecular structure at different pHs. What I know now is based on the seminal paper from Eisenberg et al.;

Eisenberg, D. & McLachlan, A. D. Solvation energy in protein folding and binding. Nature 319, 199ā€“203 (1986).

where partition coefficient can be estimated depending on each atom type and its exposed surface to the solvent (SASA). This seems to work well for many substances, but I have the problem that I need to know the solubility dependence of some substances against pH, and I the only thing I found now as Chemaxon tools, but their results are not very accurate. It seems that the best option might be quantum mechanical calculations and tools such as COSMO-RS. At the moment we can not pay its license.

So in summary, I wonder what approaches do you suggest for calculating solubility of small chemical compounds depending on pH. Any method/software/server would be fine for us.

share|improve this question
Welcome to Chemistry.SE. Please provide some examples, to show what effort has been put in the query by you. – Aditya Sriram Jan 29 '13 at 16:55 Would be a good start for reading, but its paywalled. – Nick Jan 30 '13 at 10:22
I'll reopen this once you add some examples and shown us some of your own thought process on the matter (see the faq and How to Ask) – ManishEarth Jan 31 '13 at 4:39
I'm reopening this for now. It's borderline "not constructive", however, since it asks for "the best" method (and is effectively a software recommendation). Please add your additional improvements from your other questions here as well. – ManishEarth Feb 27 '13 at 12:18
sorry again, you can close or delete this and let open this one;… – flow Feb 27 '13 at 12:40

Your Answer


By posting your answer, you agree to the privacy policy and terms of service.

Browse other questions tagged or ask your own question.