some of the thermodynamic variables you can find with help of computational chemistry, unfortunately I cannot help with details as I haven't done it, yet

Use databases such as:

https://scifinder.cas.org/scifinder/view/scifinder/scifinderExplore.jsf

http://chem.sis.nlm.nih.gov/chemidplus/

Check also my trace organic contaminant related research papers uploaded to ReseachGate, for example, "Coupling granular activated carbon adsorption with membrane bioreactor treatment for trace organic contaminant removal: Breakthrough behaviour of persistent and hydrophilic compounds"

If you need just some starting values (without direct references), you can use:

http://www.chemexper.com

or

http://www.wolframalpha.com/

For thermodynamic values, I would recommend the NIST collection on:

http://webbook.nist.gov/

Try HSDB in the TOXNET:

http://toxnet.nlm.nih.gov/cgi-bin/sis/search. There are plenty of data.

Thanks you very much for the very valuable responses. Although one link did not provide all properties I am interested in, I think combinations of the links provided by Mikhail, Luca and Faisal will give me what I am looking for. Thanks again.

I agree with Faisal Hai

Organic contaminants can be detected with the help of NMR spectroscopy. I am attaching concerning article for same.

You may wish to obtain access to Aspentech HYSYS or Aspen Plus. Both have large libraries of thermodynamic properties of various organic constituents. They also subscribe to numerous other data libraries. You can also model the probable interactions using the Gibbs Free Energy reactor, and model adsorption, stripping and other common removal techniques. Ideally you will have actual operating data to validate any model.