Partition
coefficients (LogP) help to quantify hydrophobicity,
which can be used to guide the design of polymer electrolytes with
targeted properties. Thus, this study combined synthetic experiments
and molecular modeling to produce polyester electrolytes that solubilize
lithium salts. These polyester electrolytes were derived from natural
sources and polymerized with different ratios of polyols (diglycerol,
glycerol, and diethylene glycol) and citric acid in the presence of
lithium salts (LiTf and LiTFSI). The Fisher esterification produced
homogeneous, cross-linked films with high optical transparency, whereas
the lithium salts increased glass transition temperatures. The LogP
values of monomers and the resulting polyesters were predicted using
cheminformatics tools and indicate changing diglycerol to glycerol
or diethylene glycol alters the hydrophobicity. Comparison of different
molecular modeling methods with predicted LogP values demonstrate
that LogP values are a reliable means of tailoring physical and chemical
properties of these polymer electrolytes. Additionally, LogP values
greatly benefit from being extremely less expensive from a computational
standpoint as well as more convenient for calculating precursory quantitative
information.