Handbook of Property Estimation Methods for Chemicals: by Donald Mackay, Robert S. Boethling

By Donald Mackay, Robert S. Boethling

An entire restructuring and updating of the vintage 1982 instruction manual of Chemical estate Estimation equipment (commonly referred to as "Lyman's Handbook"), the instruction manual of estate Estimation tools for chemical compounds: Environmental and health and wellbeing Sciences stories and recommends sensible tools for estimating environmentally vital houses of natural chemical compounds. essentially the most eagerly expected revisions in medical publishing, the hot guide comprises either a foreword and a bankruptcy by way of Dr. Lyman.Written for handy and common use, each one bankruptcy integrates contemporary advancements whereas protecting the weather that made the 1st model a vintage. As a reference device, the recent version is imperative. It comprehensively experiences contemporary advancements in chemical estate estimation tools and specializes in the homes most important to environmental destiny evaluate.

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Extra resources for Handbook of Property Estimation Methods for Chemicals: Environmental Health Sciences

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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.

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