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
• ISSN: 0378-3812; 1879-0224
• DOI: 10.1016/j.fluid.2004.12.017

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 tension, the dipole moment, the refractive index and the dielectric constant. Temperature-dependent properties are estimated at 298 K. A database of experimental data for up to 870 compounds that can be represented by 41 UNIFAC groups is developed in order to perform regressions. The only information required to estimate the properties is the number and type of UNIFAC groups in the compound of interest. Several statistics, including confidence intervals on group parameters, are considered during the development of the techniques. Because no connectivity information is required, the methods are expected to perform well for compounds where there are no significant proximity effects.