SPHERES: Solubility Parameter Calculation

SPHERES: A User-Friendly MATLAB Interface for Facile Solubility Parameter Calculation

Solubility parameters are a fundamental tool in chemistry and chemical engineering for predicting and comparing the solubility of organic molecules and polymers. Group contribution (GC) theory simplifies these predictions by summing the cohesive energy contributions of functional groups within a molecule. However, as molecular complexity increases, manual calculations become cumbersome and error prone.

Stefanis-Panayiotou and Hansen Evaluation and Reference Engine for Solubility (SPHERES) is a user-friendly MATLAB application that calculates Hansen Solubility Parameters (HSPs) using both Hansen and Stefanis-Panayiotou GC frameworks. The program streamlines the calculation process, enabling rapid and accurate HSP predictions for a wide range of molecular structures. It features a user-friendly GUI and can be used to explore the impact of functional groups, chemical structures, and grouping methods on HSP calculations.