> As I told you before I am doing my own database for cement and concrete materials, and I would like to introduce in the database a new compound that has been never introduce before, because its solubility it was unknown. We calculated the solubility and the species in solution and I want to introduce the compound in the database, but I am rather confuse how to do this. > Please, could you tell me how to calculate logK with the solubility and the species in solution? First, you need to write a balanced chemical reaction for the dissolution of your phase and write a mass-action expression in log form. Second, you should define a SOLUTION with the water chemical composition that you have determined is in equilibrium with the phase and run it with PHREEQC. Then you can use the log activities for the aqueous species from the PHREEQC calculation and plug them into the mass-action expression to calculate the log K. David Then all you need to do is use the David Parkhurst (dlpark@xxxxxxxx) U.S. Geological Survey Box 25046, MS 413 Denver Federal Center Denver, CO 80225 Project web page: http://wwwbrr.cr.usgs.gov/projects/GWC_coupled
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