Handbook for Estimating Physicochemical Properties of by Martin Reinhard, Axel Drefahl

By Martin Reinhard, Axel Drefahl

A accomplished compendium of released estate estimation suggestions for natural compounds. For scientists and engineers looking to estimate houses of compounds, this time-saving guide brings jointly in a single compact quantity an unlimited array of estate estimation equipment from greater than 2,700 released assets for calculating those and lots of different houses of natural compounds: * Density and molar quantity * Boiling aspect * Refractive index and molar refraction * Melting element * floor stress 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 ideas distinct within the guide were selected for his or her extensive applicability and useful worth. The dialogue of every estimating process features a transparent exposition of the strategy, together with periods of compounds for which it's appropriate and significant attention of its strengths and weaknesses, in addition to many worked-out examples demonstrating the procedure. The instruction manual can be utilized by itself or in tandem with the Toolkit for Estimating Physicochemical homes of natural Compounds, an easy-to-use, Windows(r)-based application that places speedy estimation exercises and versatile seek features on the user's fingertips. The Toolkit CD gains exercises for estimating key houses of natural compounds and a database of estate and different information for greater than 24,000 natural compounds. additionally to be had: Toolkit for Estimating Physicochemical homes of natural Compounds ISBN 0-471-19492-1 (CD-ROM) * Toolkit for Estimating Physicochemical homes of natural Compounds ISBN 0-471-17263-4 (book/CD-ROM set)

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Inf. Comput. ScL, 1994: 34, 1242-1250. 36. , and M. Reinhard, Similarity-Based Search and Evaluation of Environmentally Relevant Properties for Organic Compounds in Combination with the Group Contribution Approach. J. Chem. Inf. Comput. ScL, 1993: 33, 886-895. 37. Dixon, M. , C. E. Rehberg, and C. H. -Ethoxypropionates. J. Am. Chem. Soc, 1948: 70, 3733-3738. 38. , Different Approaches for the Evaluation of ^fOw for s-Triazine Herbicides. Chemosphere, 1991: 23, 801-812. 39. Basak, S. C, and G. D.

Generally, application of GCMs to a query molecule requires the following steps: 1. Identification of all groups in the molecule applicable to the particular GCM scheme 2. Calculation of property by employing the function associated with the particular GCM 3. , the intramolecular neutralization of acidic and basic groups) GCM functions may be linear or nonlinear. Often, GCM schemes include extra terms for diverse structural factors. The differences among GCMs with respect to the form of their group-property function (eq.

4 Constants for Eq. 09678 a Number of compounds used to derive parameters. b In Cm 3 IIiOl- 1 . Source: Reprinted with permission from Ref. 19. Copyright (1955) American Chemical Society. 2 Molecular D e s c r i p t o r s Correlations of Kier and Hall Kier and Hall [20] have studied relationships between df and various MCIs. 5) where n is the sample size, s the standard deviation, and r the correlation coefficient. The descriptor 1X *s highly correlated with VM of n-alkanes; hence its reciprocal, 1/1X, has been taken in this correlation to account for the contribution of the CH 2 chain to df.

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