QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors

Abstract

A predictive Quantitative Structure-Property Relationship (QSPR) for the refractive indicesof 370 solvents commonly used in the processing and analysis of polymers is presented,using as chemical information descriptors the simplified molecular input line entry system(SMILES). The model employs a flexible molecular descriptor and a conformationindependentapproach. Various well-known techniques, such as the use of an external testset of compounds, the cross-validation method, and Y-randomization were used to test andvalidate the established equations. The predicted values were finally compared withpublished results from the literature. The simple model proposed correlates the refractiveindex values with good accuracy, and it is not dependent on 3D-molecular geometries.