Pure component properties from group contribution: Hydrogen-bond basicity, hydrogen-bond acidity, Hildebrand solubility parameter, macroscopic surface tension, dipole moment, refractive index and dielectric constant

• Published in: Fluid phase equilibria Vol. 231; no. 1; pp. 27 - 37
• Main Authors: Sheldon, T.J., Adjiman, C.S., Cordiner, J.L.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.04.2005; Elsevier Science
• Subjects: Chemical thermodynamics; Chemistry; Exact sciences and technology; General and physical chemistry; General. Theory; Group contribution; Property prediction; Regression; Regression; Group contribution; Property prediction; Refraction index; Prediction; Group contribution method; Acidity; Regression analysis; Thermodynamic model; Optical properties; Solubility parameter; Surface properties; Surface tension; Alkalinity; Permittivity; Dipole moment; Physicochemical properties; Organic compounds; Hydrogen bond

The estimation of two primary properties by group contribution and five secondary properties by correlation is proposed in this work. The primary properties are Abraham’s hydrogen-bond basicity and acidity. The secondary properties are the Hildebrand solubility parameter, the macroscopic surface ten...