Handbook for Estimating Physiochemical Properties of Organic by Martin Reinhard

By Martin Reinhard

A complete compendium of released estate estimation suggestions for natural compounds. For scientists and engineers trying to estimate houses of compounds, this time-saving guide brings jointly in a single compact quantity an unlimited array of estate estimation tools from greater than 2,700 released resources for calculating those and lots of different houses of natural compounds: * Density and molar quantity * Boiling element * Refractive index and molar refraction * Melting element * floor pressure and parachor * Water solubility * Viscosity * * Air/water partition coefficient * Vapor strain * Octanol/water partition coefficient * Enthalpy of vaporization * Soil/water partition coefficient. the valuables estimation strategies special within the instruction manual were selected for his or her wide applicability and useful worth. The dialogue of every estimating process contains a transparent exposition of the strategy, together with periods of compounds for which it really is appropriate and demanding attention of its strengths and weaknesses, in addition to many worked-out examples demonstrating the method. The instruction manual can be utilized by itself or in tandem with the Toolkit for Estimating Physicochemical houses of natural Compounds, an easy-to-use, Windows(r)-based software that places speedy estimation workouts and versatile seek functions on the user's fingertips. The Toolkit CD gains exercises for estimating key houses of natural compounds and a database of estate and different info for greater than 24,000 natural compounds. additionally on hand: Toolkit for Estimating Physicochemical houses of natural Compounds ISBN 0-471-19492-1 (CD-ROM) * Toolkit for Estimating Physicochemical houses of natural Compounds ISBN 0-471-17263-4 (book/CD-ROM set)

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Example text

Graphtheoretical invariants reflect structural characteristics, such as connectivity, connectedness, or branching. A number of graph-theoretical invariants have been defined, but only a small selection are discussed here. Applications of molecular descriptors for predicting the biological and environmental behavior of organic compounds are discussed by Brezonik [4]. Three different variables are used for calculating molecular descriptors: indicator variable, count variable, and graph-theoretical indices, as described below.

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E. Copenhaver, Alkylp-Nitrobenzoates. J. Am. Chem. Soc, 1943: 65, 2252-2253. 23. Reid, E. , and E. Wilson, Some Mono- and Di-alkyl Ethers of Stilboestrol. J. Am. Chem. Soc, 1942: 64, 1625-1626. 24. Burrows, H. , Studying Odd-Even Effects and Solubility Behavior Using a,cv — Dicarboxylic Acids. J. Chem. Educ, 1992: 69, 69-73. 25. Campbell, C, Simple Linear Regression, in Handbook of Chemical Property Estimation, W. J. Lyman, W. F. Reehl, and D. H. Rosenblatt, Editors, 1990. Washington, DC: American Chemical Society.

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