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Extra resources for Handbook of Property Estimation Methods for Chemicals: Environmental Health Sciences
Symmetry numbers for spherical, conical, and cylindrical molecules, shapes with inﬁnite axes of rotation, have σ values of approximately 200, 20, and 20, respectively. Chemicals with no axes of symmetry have σ = 1. ©2000 CRC Press LLC The variable Z is determined by: Z = Σ nizi (4) where: nI = zi = number of atoms of type i in molecule deﬁned atomic coefﬁcient for each atom, as follows: z = 0 for hydrogen and ﬂuorine z = 1 for carbon, nitrogen, oxygen and chlorine z = 2 for bromine and sulfur (and other elements of similar polarizability) z = 4 for iodine (and other elements that are more polarizable) The parameter HB, as deﬁned above, is the number of donor hydrogen atoms in a hydrogen-bonding molecule.
1928. The Melting Points of Benzene Derivatives. Recl. Trav. Chim. Pay-Bas 47, 37–44. Benko, J. 1959. New Relationships Between the Physical Constants of Organic Compounds. Acta. Chim. Hung. 21, 351. Bondi, A. 1968. Physical Properties of Molecular Crystals, Liquids, and Glasses. John Wiley and Sons: New York, 139–187. , Ed. 1996. The Merck Index, 12th edition. J. Carnelley, T. 1882. Chemical Symmetry, or the Inﬂuence of Atomic Arrangement on the Physical Properties of Compounds. Philos. Mag. 13, 112–130.
1991 and 1992), Stein and Brown (1994), and Yalkowsky et al. (1994 and 1995). , particular chemical classes such as n-parafﬁns, alcohols, substituted benzenes, etc. 1 provides a list of references for such methods. , having average absolute errors under 10°C); • There is signiﬁcant interest in the use of topological indices for property prediction in general, including boiling point prediction; • There is continuing interest in developing a consistent set of molecular fragments that will allow the prediction of a number of physicochemical properties for a wide variety of chemical classes.