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Author: Clemens Jochum Publisher: Springer Science & Business Media ISBN: 3642741401 Category : Science Languages : en Pages : 551
Book Description
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.
Author: Clemens Jochum Publisher: Springer Science & Business Media ISBN: 3642741401 Category : Science Languages : en Pages : 551
Book Description
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.
Author: Li Di Publisher: Elsevier ISBN: 0080557619 Category : Science Languages : en Pages : 549
Book Description
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
Author: Donald Mackay Publisher: CRC Press ISBN: 9781566706872 Category : Science Languages : en Pages : 1000
Book Description
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
Author: Mohammad Hossein Keshavarz Publisher: Walter de Gruyter GmbH & Co KG ISBN: 3110572338 Category : Science Languages : en Pages : 293
Book Description
The combustion properties of organic materials are used to assess their safety specifications. This knowledge is necessary to avoid potentially disastrous fires. The experimental determination of the combustion properties of a new organic compound is laborious and sometimes even impossible. This book describes methods for the determination and prediction of the combustion properties of organic compounds, along with some examples and exercises.
Author: Philip H. Howard Publisher: CRC-Press ISBN: 9781566702270 Category : Science Languages : en Pages : 2112
Book Description
By providing you with easily accessed information on the structure and physical/chemical properties of more than 13,000 environmentally important chemicals, this handbook simplifies the task of locating and analyzing common and obscure compounds alike.
Author: James G. Speight Publisher: Butterworth-Heinemann ISBN: 0128011424 Category : Technology & Engineering Languages : en Pages : 594
Book Description
Environmental Inorganic Chemistry for Engineers explains the principles of inorganic contaminant behavior, also applying these principles to explore available remediation technologies, and providing the design, operation, and advantages or disadvantages of the various remediation technologies. Written for environmental engineers and researchers, this reference provides the tools and methods that are imperative to protect and improve the environment. The book's three-part treatment starts with a clear and rigorous exposition of metals, including topics such as preparations, structures and bonding, reactions and properties, and complex formation and sequestering. This coverage is followed by a self-contained section concerning complex formation, sequestering, and organometallics, including hydrides and carbonyls. Part Two, Non-Metals, provides an overview of chemical periodicity and the fundamentals of their structure and properties. - Clearly explains the principles of inorganic contaminant behavior in order to explore available remediation technologies - Provides the design, operation, and advantages or disadvantages of the various remediation technologies - Presents a clear exposition of metals, including topics such as preparations, structures, and bonding, reaction and properties, and complex formation and sequestering
Author: A.L. Horvath Publisher: Elsevier ISBN: 0444596739 Category : Science Languages : en Pages : 1505
Book Description
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.
Author: Frank Jensen Publisher: John Wiley & Sons ISBN: 1118825950 Category : Science Languages : en Pages : 1056
Book Description
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3
Author: Clemens Jochum
Author: Clemens Jochum
Author: 
Author: Li Di
Author: Axel Drefahl
Author: Donald Mackay
Author: Mohammad Hossein Keshavarz
Author: Philip H. Howard
Author: James G. Speight
Author: A.L. Horvath
Author: Frank Jensen