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Physical Property Prediction In Organic Chemistry
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Book Synopsis Physical Property Prediction in Organic Chemistry by : Clemens Jochum
Download or read book Physical Property Prediction in Organic Chemistry written by Clemens Jochum and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 551 pages. Available in PDF, EPUB and Kindle. Book excerpt: For more than 100 years the Beilstein Handbook has been publishing checked and evaluated data on organic compounds. It has become the major reference book for the chemical and physical properties of organic com pounds. The prediction of these physical properties was the subject of the Beilstein workshop. The ability to predict physical properties is for several reasons of great interest to the Beilstein Institute. It is of primary importance to be able to check the abstracted data for accuracy and to eliminate simple mistakes like typing errors. Presently all the work whether manuscript writing or evaluation of data is carried out manually. This is very time consuming, with the entry of Beilstein into electronic data gathering and publication, the opportunity for computerized consistency checking has become available. Contrary to belief, when one examines the Beilstein Handbook or Chemical Abstracts there is a dearth of chemical information. There are a great many compounds but few are well defined resulting in large gaps in the information available to the chemist. These information gaps could be filled by using algorithmic methods to estimate the properties of interest. An important question to answer is "What is the chemist's reaction to estimated data?" Will he accept it for use, within limits defined by the method, or will it be unacceptable and therefore detrimental for the data base. However if one could partly fill gaps in the data base the increase in the power of the search techniques would be marked.
Book Synopsis Chemical Property Estimation by : Edward Baum
Download or read book Chemical Property Estimation written by Edward Baum and published by CRC Press. This book was released on 2018-05-11 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Our world is widely contaminated with damaging chemicals, and companies create thousands of new, potentially dangerous chemicals each year. Due to the difficulty and expense of obtaining accurate measurements and the unreliability of reported values, we know surprisingly little about the properties of these contaminants. Determining the properties of chemicals is critical to judging their impact on environmental quality and in making decisions about emission rates, clean-up, and other important public health issues. Chemical Property Estimation describes modern methods of estimating chemical properties, methods which cost much less than traditional laboratory techniques and are sufficiently accurate for most environmental applications. Estimation methods are used to screen chemicals for testing, design monitoring and analysis methods, design clean-up procedures, and verify experimental measurements. The book discusses key methods for estimating chemical properties and considers their relative strengths and weaknesses. Several chapters are devoted to the partitioning of chemicals between air, water, soil, and biota; and properties such as solubility, vapor pressure, and chemical transport. Each chapter begins with a review of relevant theory and background information explaining the applications and limitations of each method. Sample calculations and practical advice on how and when to use each method are included as well. Each method is evaluated for accuracy and reliability. Computer software, databases, and internet resources are evaluated, as well as other supplementary material, such as fundamental constants, units of measure, and more.
Book Synopsis Handbook for Estimating Physiochemical Properties of Organic Compounds by : Martin Reinhard
Download or read book Handbook for Estimating Physiochemical Properties of Organic Compounds written by Martin Reinhard and published by Wiley-Interscience. This book was released on 1999 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive compendium of published property estimation techniques for organic compounds. For scientists and engineers seeking to estimate properties of compounds, this time-saving Handbook brings together in one compact volume a vast array of property estimation methods from more than 2,700 published sources for calculating these and many other properties of organic compounds: * Density and molar volume * Boiling point * Refractive index and molar refraction * Melting point * Surface tension and parachor * Water solubility * Viscosity * * Air/water partition coefficient * Vapor pressure * Octanol/water partition coefficient * Enthalpy of vaporization * Soil/water partition coefficient. The property estimation techniques detailed in the Handbook have been chosen for their broad applicability and practical value. The discussion of each estimating technique includes a clear exposition of the technique, including classes of compounds for which it is applicable and critical consideration of its strengths and weaknesses, as well as many worked-out examples demonstrating the technique. The Handbook can be used on its own or in tandem with the Toolkit for Estimating Physicochemical Properties of Organic Compounds, an easy-to-use, Windows(r)-based program that puts rapid estimation routines and flexible search capabilities at the user's fingertips. The Toolkit CD features routines for estimating key properties of organic compounds and a database of property and other data for more than 24,000 organic compounds. Also available: Toolkit for Estimating Physicochemical Properties of Organic Compounds ISBN 0-471-19492-1 (CD-ROM) * Toolkit for Estimating Physicochemical Properties of Organic Compounds ISBN 0-471-17263-4 (book/CD-ROM set)
Book Synopsis Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, Second Edition by : Donald Mackay
Download or read book Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, Second Edition written by Donald Mackay and published by CRC Press. This book was released on 2006-03-14 with total page 1000 pages. Available in PDF, EPUB and Kindle. Book excerpt: Transport and transformation processes are key for determining how humans and other organisms are exposed to chemicals. These processes are largely controlled by the chemicals’ physical-chemical properties. This new edition of the Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals is a comprehensive series in four volumes that serves as a reference source for environmentally relevant physical-chemical property data of numerous groups of chemical substances. The handbook contains physical-chemical property data from peer-reviewed journals and other valuable sources on over 1200 chemicals of environmental concern. The handbook contains new data on the temperature dependence of selected physical-chemical properties, which allows scientists and engineers to perform better chemical assessments for climatic conditions outside the 20–25-degree range for which property values are generally reported. This second edition of the Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals is an essential reference for university libraries, regulatory agencies, consultants, and industry professionals, particularly those concerned with chemical synthesis, emissions, fate, persistence, long-range transport, bioaccumulation, exposure, and biological effects of chemicals in the environment. This resource is also available on CD-ROM
Book Synopsis Chemical Exposure Predictions by : Davide Calamari
Download or read book Chemical Exposure Predictions written by Davide Calamari and published by CRC Press. This book was released on 1992-12-15 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Exposure Predictions discusses the challenges of analyzing biological and geological cycles of various chemical substances and evaluating their potential exposure "from the cradle to the grave." The book examines physico-chemical properties, the possibilities for predicting degradation, and partition coefficients and kinetics of distribution phenomena. It also covers how to validate predictions and presents examples of hazard assessment. Chemical Exposure Predictions will be an indispensable reference for environmental chemists, environmental toxicologists, ecotoxicologists, occupational health specialists, regulatory personnel, and environmental consultants.
Book Synopsis Drug-like Properties: Concepts, Structure Design and Methods by : Li Di
Download or read book Drug-like Properties: Concepts, Structure Design and Methods written by Li Di and published by Elsevier. This book was released on 2010-07-26 with total page 549 pages. Available in PDF, EPUB and Kindle. Book excerpt: Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. Serves as an essential working handbook aimed at scientists and students in medicinal chemistry Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies Discusses improvements in pharmacokinetics from a practical chemist's standpoint
Book Synopsis Applied Chemoinformatics by : Thomas Engel
Download or read book Applied Chemoinformatics written by Thomas Engel and published by John Wiley & Sons. This book was released on 2018-06-05 with total page 660 pages. Available in PDF, EPUB and Kindle. Book excerpt: Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.
Book Synopsis Advances in Physical Organic Chemistry APL by :
Download or read book Advances in Physical Organic Chemistry APL written by and published by Academic Press. This book was released on 1987-01-16 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Physical Organic Chemistry APL
Download or read book Molecular Design written by A.L. Horvath and published by Elsevier. This book was released on 2012-12-02 with total page 1505 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a systematic presentation of the methods that have been developed for the interpretation of molecular modeling to the design of new chemicals. The main feature of the compilation is the co-ordination of the various scientific disciplines required for the generation of new compounds. The five chapters deal with such areas as structure and properties of organic compounds, relationships between structure and properties, and models for structure generation. The subject is covered in sufficient depth to provide readers with the necessary background to understand the modeling techniques. The book will be of value to chemists in industries involved in the manufacture of organic chemicals such as solvents refrigerants, blood substitutes, etc. It also serves as a reference work for researchers, academics, consultants, and students interested in molecular design.
Book Synopsis Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology by : W. Karcher
Download or read book Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology written by W. Karcher and published by Springer Science & Business Media. This book was released on 1990-05-31 with total page 506 pages. Available in PDF, EPUB and Kindle. Book excerpt: Based on the Lectures given during the Eurocourse on `Practical Applications of Quantitative Structure-Activity (QSAR) in Environmental Chemistry and Toxicology' held at the Joint Research Centre Ispra, Italy, June 11--15, 1990
Book Synopsis Handbook of Physical Properties of Organic Chemicals by : Philip H. Howard
Download or read book Handbook of Physical Properties of Organic Chemicals written by Philip H. Howard and published by CRC Press. This book was released on 1996-12-27 with total page 2122 pages. Available in PDF, EPUB and Kindle. Book excerpt: If your work requires that you understand environmentally important properties of chemicals, then this databook will make your job easier. By providing you with easily accessed information on the structure and physical/chemical properties of more than 13,000 environmentally important chemicals, Handbook of Physical Properties of Organic Chemicals simplifies the task of locating and analyzing common and obscure compounds alike. One best experimental value is selected or an estimated value provided for: Melting point Boiling point Water solubility Octanol/water partition coefficient (log) Vapor pressure Disassociation constant Henry's law constant. These physical properties were identified from Syracuse Research Corporation's Environmental Fate Database, particularly from the DATALOG and CHEMFATE files.
Book Synopsis Chemical Property Estimation by : Edward Baum
Download or read book Chemical Property Estimation written by Edward Baum and published by CRC Press. This book was released on 1997-12-29 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Our world is widely contaminated with damaging chemicals, and companies create thousands of new, potentially dangerous chemicals each year. Due to the difficulty and expense of obtaining accurate measurements and the unreliability of reported values, we know surprisingly little about the properties of these contaminants. Determining the properties of chemicals is critical to judging their impact on environmental quality and in making decisions about emission rates, clean-up, and other important public health issues. Chemical Property Estimation describes modern methods of estimating chemical properties, methods which cost much less than traditional laboratory techniques and are sufficiently accurate for most environmental applications. Estimation methods are used to screen chemicals for testing, design monitoring and analysis methods, design clean-up procedures, and verify experimental measurements. The book discusses key methods for estimating chemical properties and considers their relative strengths and weaknesses. Several chapters are devoted to the partitioning of chemicals between air, water, soil, and biota; and properties such as solubility, vapor pressure, and chemical transport. Each chapter begins with a review of relevant theory and background information explaining the applications and limitations of each method. Sample calculations and practical advice on how and when to use each method are included as well. Each method is evaluated for accuracy and reliability. Computer software, databases, and internet resources are evaluated, as well as other supplementary material, such as fundamental constants, units of measure, and more.
Book Synopsis Molecular Descriptors for Chemoinformatics by : Roberto Todeschini
Download or read book Molecular Descriptors for Chemoinformatics written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2009-10-30 with total page 1257 pages. Available in PDF, EPUB and Kindle. Book excerpt: The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.
Book Synopsis Chemical Structures 2 by : Wendy A. Warr
Download or read book Chemical Structures 2 written by Wendy A. Warr and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book constitutes the Proceedings of the second conference in the series 'Chemical Structures: The International Language of Chemistry' which was held at Leeuwenhorst Congress Centre, Noordwijkerhout, in the Netherlands, between June 3 and June 7, 1990. The conference was jointly sponsored by the Chemical Structure Association; the American Chemical Society Division of Chemical Information; the Royal Netherlands Chemical Society; and the Chemical Infor mation Groups of the Royal Society of Chemistry and the German Chemical Society. The purpose of the conference was to bring together experts and an international professional audience to discuss and to further basic and applied research and development in the processing, storage, retrieval, and use of chemical structures; to focus international attention on the importance of chemical information and the vital research being carried out in chemical information science; and to foster co operation among major chemical information organisations throughout the world. Subjects covered included structure-property correlations, spectral database systems, chemical nomenclature, generic structures, stereochemistry, substructure search systems, connection table formats, ring perception, information integration, three-dimensional substructure searching, similarity searching, and systems for handling chemical reaction information. All the papers were peer-reviewed or given by invited speakers. Many internationally recognised teams in the field of chemical structure handling are represented in the chapters of this book.
Book Synopsis Handbook of Molecular Descriptors by : Roberto Todeschini
Download or read book Handbook of Molecular Descriptors written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantitative studies on structure-activity and structure-property relationships are powerful tools in directed drug research. In recent years, various strategies have been developed to characterize and classify structural patterns by means of molecular descriptors. It has become possible not only to assess diversities or similarities of structure databases, but molecular descriptors also facilitate the identification of potential bioactive molecules from the rapidly increasing number of compound libraries. They even allow for a controlled de-novo design of new lead structures. This is the most comprehensive collection of molecular descriptors and presents a detailed review from the origins of this research field up to present day. This practically oriented reference book gives a thorough overview of the different molecular descriptors representations and their corresponding molecular descriptors. All descriptors are listed with their definition, symbols and labels, formulas, some numerical examples, data and molecular graphs, while numerous figures and tables aid comprehension of the definitions. Cross-references throughout, a list of acronyms and notations allow easy access to the information needed to solve a specific research problem. Examples of descriptor calculations along with tables of descriptor values for a set of selected reference compounds and an up-to-date reference list add to the practical value of the book, making it an invaluable guide for all those dealing with bioactive molecules as well as for researchers.
Book Synopsis A Practical Guide to Understanding, Managing, and Reviewing Environmental Risk Assessment Reports by : Sally L. Benjamin
Download or read book A Practical Guide to Understanding, Managing, and Reviewing Environmental Risk Assessment Reports written by Sally L. Benjamin and published by CRC Press. This book was released on 2001-02-21 with total page 680 pages. Available in PDF, EPUB and Kindle. Book excerpt: A Practical Guide to Understanding, Managing and Reviewing Environmental Risk Assessment Reports provides team leaders and team members with a strategy for developing the elements of risk assessment into a readable and beneficial report. The authors believe that successful management of the risk assessment team is a key factor is quality repor
Book Synopsis Reviews in Computational Chemistry, Volume 2 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 2 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors. A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational Chemistry' serves as a brief tutorial for organic, physical, pharmaceutical, and biological chemists new to the field. Practitioners will be interested in the recent advances.
