By Martin Reinhard
A finished compendium of released estate estimation recommendations 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 enormous array of estate estimation tools from greater than 2,700 released resources for calculating those and plenty of different homes of natural compounds: * Density and molar quantity * Boiling element * Refractive index and molar refraction * Melting aspect * floor rigidity 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 options particular within the instruction manual were selected for his or her huge applicability and useful worth. The dialogue of every estimating approach features a transparent exposition of the method, together with sessions of compounds for which it truly is acceptable and demanding attention of its strengths and weaknesses, in addition to many worked-out examples demonstrating the approach. 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 application that places swift estimation exercises and versatile seek services on the user's fingertips. The Toolkit CD positive factors workouts for estimating key houses of natural compounds and a database of estate and different facts for greater than 24,000 natural compounds. additionally on hand: Toolkit for Estimating Physicochemical homes 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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Extra resources for Handbook for Estimating Physiochemical Properties of Organic Compounds
Example text
J. Chem. Inf. Comput. ScL, 1991: 31, 76-82. 27. Ghose, A. , A. Pritchett, and G. M. Crippen, Atomic Physicochemical Parameters for Three Dimensional Structure Directed Quantitative Structure-Activity Relationships: III. Modeling Hydrophobic Interactions. J. , 1988: 9, 80-90. 28. Viswanadhan, V. , Atomic Physicochemical Parameters for Three Dimensional Structure Directed Quantitative Structure-Activity Relationships: IV. Additional Parameters for Hydrophobic and Dispersive Interaction and Their Application for an Automated Superposition of Certain Naturally Occurring Nucleoside Antibiotics.
Berlin: Springer-Verlag. 50. Reid, R. C, J. M. Prausnitz, and B. E. , 1988, New York: McGraw-Hill. 1 DESCRIPTORS INTRODUCTION Computable molecular descriptors, X, are invariants (constants) that are calculated from the topological information contained in the structure or graph of a molecule [1-3]. Topological information of a molecule comprises the position and sometimes the type of the atoms defined in relation to the bonds that connect them. Such topological descriptors correlate with certain compound properties and activities.
13] discuss the nonlinear dependence of VM on NQH2 a n ^ NQP2 for acyclic and cyclic hydrocarbons and perfluorohydrocarbons, respectively. 2) where A and B are empirically derived constants characteristic of the substituent X but independent of the chain length m. 1 for various substituents X. 1 Constants for Eq. 2 Huggins [18] also applied eq. 2 to n-alkyl n-alkanoates with the general formula C^H2^+iC(=O)OC/7H2P+i and m = q+p. 2. 2 Constants for Eq. 7 >4 B Source: Refs. 16 and 17. Smittenberg and Mulder [16,17] introduced the concept of the limit of a property, P 0 0 , into structure-density relationships.
