ABSTRACT
Predictive methods for physical, transport, and physicochemical properties based on the structure of a compound have been the focus of research in the past two decades. A number of physical and transport properties have
CONTENTS
10.1 Introduction .............................................................................................. 171 10.2 Computational Approach and Results .................................................. 173
10.2.1 Molecular Structures ................................................................. 173 10.2.2 TURBOMOLE Computations ................................................... 174 10.2.3 Estimation of Physical Properties ............................................ 175
10.3 Critical Properties .................................................................................... 176 10.4 Normal Boiling Point and Acentric Factor ........................................... 178 10.5 Vapor Pressure .......................................................................................... 179 10.6 Melting Point and Enthalpy of Fusion .................................................. 182
10.6.1 Computation of Molecular Descriptors .................................. 183 10.6.2 Estimation of Physicochemical Properties ............................. 184
10.7 Aqueous Solubility ................................................................................... 184 10.8 Octanol-Water Partition Coef cient ...................................................... 191 10.9 Henry’s Constant ...................................................................................... 192 10.10 Discussion ................................................................................................. 194 10.11 Conclusion ................................................................................................. 194 References ............................................................................................................. 195
been examined including the melting point and liquid density (Trohalaki et al. 2005) and vapor pressure (Basak and Mills 2001), as well as viscosity, surface tension, and thermal conductivity for the liquid phase (Kauffman and Jurs 2001). A variety of physicochemical properties have also been examined including aqueous solubility (McElroy and Jurs 2001; Ran et al. 2001; Liu and So 2001), octanol-water partition coef cient (Marrero and Gani 2002; Derawi et al. 2001), soil-sorption coef cient (Delgado et al. 2003), and Henry’s Law constant (English and Carroll 2001). Two primary approaches have been taken in the prediction of physicochemical parameters based on the structure of a material: (1) group contribution methods and (2) quantitative structureproperty/activity relationships (QSPR/QSAR).
