Pencil and Paper Estimation of Hansen Solubility Parameters

Area of Science:

• Polymer Science
• Materials Science
• Physical Chemistry

Background:

• Hansen Solubility Parameters (HSP) are crucial for predicting polymer solubility and material compatibility.
• Accurate HSP estimation from chemical structures is essential for efficient material design and formulation.
• Existing methods often involve complex calculations or are limited in scope.

Purpose of the Study:

• To investigate simple, structure-based procedures for estimating HSP components.
• To develop and validate predictive models for dispersion, polar, and hydrogen bonding HSP contributions.
• To compare the performance of these models against established and advanced computational techniques.

Main Methods:

• Utilizing relationships between molar volume and refractivity for the dispersion component.
• Employing additivity models with tailored fragments for polar and hydrogen bonding components.
• Validating models against reference data and comparing with molecular dynamics and QSPR approaches.

Main Results:

• Achieved average absolute deviations comparable to state-of-the-art models for HSP prediction.
• Demonstrated simpler, validated additivity models outperform complex simulations for certain chemical classes.
• Identified limitations for specific chemical groups like inorganic molecules and ionic liquids.

Conclusions:

• Developed straightforward, validated methods for HSP estimation from structural formulas.
• These additivity models offer a practical alternative to more complex HSP prediction techniques.
• The study highlights inherent limitations of pure additivity and suggests future improvements for HSP modeling.