Current methods for estimating the solubility parameters (SPs) of a solute, particularly conjugated polymers and organic semiconductor moieties, suffer from theoretical and computational deficiencies that have led to many questions and investigations that seek improvement in solubility parameter theory. This investigation focuses on the variation of SPs of a protype conjugated polymer, poly(3-hexylthiophene), using (1) different set of solvents and binary solvent mixtures having a broad range of chemical characteristics, and (2) multiple computational methodologies, for example, functional solubility parameter and Hansen solubility parameter approaches. The results reveal that the choice of solvents and the fitting methodology impact the empirical SPs when using the binary gradient method. The validity of the observed SPs and the relative contributions of the dispersion, polar, and hydrogen-bonding interactions are further rationalized using linear solvation energy relationship modeling of the solubility data.
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