GROUP CONTRIBUTION METHODS FOR SOLUBILITY PARAMETER

Description
I’m fascinated by QSAR, QSPR and group contribution methods to estimate chemical and polymer properties. They may not be as accurate as more expensive and complex quantum mechanical calculations but they get the job done. One of the most awesome theories revolve around the solubility parameter theory. Certainly, as with any scientific tool, many people participated in the development of the theory but I guess one of the theory’s contributors namely Dr. Charles Hansen stands out. He contributed to the so-called 3-dimensional solubility parameter theory. The match may look complex but is handled by the spreadsheet along with other contributors’ group contribution methods such as Small, Hoy and Fedors. Several examples have been included in the spreadsheet to give the user an example of how it can be used. of specific interest may be the Hansen three dimensional solubility parameter using the values of Hoftzyter and van Krevelen. Each of these equations handles a certain aspect of a molecule’s interaction with other molecules such δ_d, the dispersion component and δ_h the hydrogen bonding contribution. The δ_p is a measure of the polarity of the molecule. The uses of the solubility parameter are vast and I include four websites that give detailed explanations and examples. A small database of three dimensional solubility parameters is also included for small molecules.