Revisiting Hansen Solubility Parameters by Including Thermodynamics. Issue 21 (6th October 2017)

• Record Type: Journal Article
• Authors: Louwerse, Manuel J.; Maldonado, Ana; Rousseau, Simon; Moreau‐Masselon, Chloe; Roux, Bernard; Rothenberg, Gadi
• Is Part Of: Chemphyschem. Volume 18:Issue 21(2017)
• Page Start: 2999
• Page End: 3006
• Publication Date: 2017-10-06
• Subjects: donor–acceptor interactions -- entropy -- solubility parameters -- temperature -- thermodynamics; Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.201700408
• Languages: English
• ISSNs: 1439-4235

Abstract

Abstract: The Hansen solubility parameter approach is revisited by implementing the thermodynamics of dissolution and mixing. Hansen's pragmatic approach has earned its spurs in predicting solvents for polymer solutions, but for molecular solutes improvements are needed. By going into the details of entropy and enthalpy, several corrections are suggested that make the methodology thermodynamically sound without losing its ease of use. The most important corrections include accounting for the solvent molecules' size, the destruction of the solid's crystal structure, and the specificity of hydrogen‐bonding interactions, as well as opportunities to predict the solubility at extrapolated temperatures. Testing the original and the improved methods on a large industrial dataset including solvent blends, fit qualities improved from 0.89 to 0.97 and the percentage of correct predictions rose from 54 % to 78 %. Full Matlab scripts are included in the Supporting Information, allowing readers to implement these improvements on their own datasets. Abstract : Improved by thermodynamics : Hansen solubility parameters work well for predicting the solubility of polymers, but less well for that of small molecules. By considering the thermodynamics of dissolution and mixing, we improve the methodology as well as the quality of the predictions.