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

By Martin Reinhard, Axel Drefahl

A accomplished compendium of released estate estimation thoughts for natural compounds. For scientists and engineers trying to estimate homes 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 plenty of different houses of natural compounds: * Density and molar quantity * Boiling aspect * Refractive index and molar refraction * Melting aspect * 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 suggestions specific within the instruction manual were selected for his or her large applicability and functional price. The dialogue of every estimating procedure encompasses a transparent exposition of the method, together with periods of compounds for which it really is appropriate and significant attention of its strengths and weaknesses, in addition to many worked-out examples demonstrating the process. 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 fast estimation workouts 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 info 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 Physicochemical Properties of Organic Compounds M Reinhard and A Drefahl

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In certain cases structure-temperature-property relationships have been developed that allow the estimation of a property as a function of both structure and temperature but do not require any additional compound properties. 3a) where G\, G2,. , Gm are group contributions as encountered in eq. 1. 5). REFERENCES 1. Auer, C. J. , J. V. Nabholz, and K. P. Baetke, Mode of Action and the Assessment of Chemical Hazards in the Presence of Limited Data: Use of Structure-Activity Priorities, 1990. Washington, DC: National Academy Press.

And N. Trinajstic, Graph-Theoretical Approach to Structure-Property Relationships. J. Chem. Educ, 1992: 69, 701-712. 8. Thangavel, R, and P. Venuvanalingam, Algorithm for the Computation of Molecular Distance Matrix and Distance Polynomial of Chemical Graphs on Parallel Computers. J. Chem. Inf. Comput. ScL, 1993: 33, 412-414. 9. Muller, W. , An Algorithm for Construction of the Molecular Distance Matrix. J. Comput. , 1987: 8, 170-173. 10. Bersohn, M. , A Fast Algorithm for Calculation of the Distance Matrix of a Molecule.

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. /. Chem. Inf. Comput. ScL, 1989: 29, 163-172. 29. , M. Loukianoff, and C. Mercier, Topology and the Quest for Structural Knowledge. / Chim. , 1992: 89, 1493-1506. 30. -Y. Wang, and Q.

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