Table of Contents
Properties Quick Search
Finding Properties/Spectra for Known Substance
- (Str) = can search by chemical structure.
Print Spectral Resources
Swain Reference Books on Spectra
Includes more than 12,000 spectra classified by functional group and structural presentation.
This three volume set includes over 18,000 spectra categorized by chemical functionality and arranged in order of increasing structural complexity.
This three volume set of 12,000 high-resolution 75MHz 13C and 300MHz 1H FT-NMR spectra is arranged according to functionality.
A two volume set of more than 8,500 60MHz 1H NMR spectra.
This revised text but has been extended to meet the interpretive needs of Raman users as well as those working in the IR region. The result is a uniquely practical, comprehensive and detailed source for spectral interpretation. Combining in one volume, the correlation charts and tables for spectral interpretation for these two complementary techniques, this book will be of great benefit to those using or considering either technique.
Spectral Resources - Selected Textbooks
First published over 40 years ago, this was the first text on the identification of organic compounds using spectroscopy. This text is now considered to be a classic. The key strength of this text is the extensive set of real-data problems (in Chapters 7 and 8). Even professional chemists use these spectra as reference data. Spectrometric Identification of Organic Compounds is written by and for organic chemists, and emphasizes the synergistic effect resulting from the interplay of the spectra. This book is characterized by its problem-solving approach with extensive reference charts and tables.
This fourth edition of the highly successful and concise textbook contains about 20 % new data. Now included are chapters on 19F and 31P NMR as well as references to important Raman bands. With their unique approach of presenting - in the form of texts, tables, charts, and graphs - a succinct compilation of essential reference data for the interpretation of NMR, IR, UV/Vis, and mass spectra, the authors also provide a hands-on guide for interpreting experimental spectral data and elucidating the structure of the respective compounds behind them.
Dedicated to qualitative organic chemistry, this book explains how to identify organic compounds through step-by-step instructions. Topics include elemental analysis, solubility, infrared, nuclear magnetic resonance and mass spectra; classification tests; and preparation of a derivative. Most directions for experiments are described in micro or mini scales. Discusses chromatography, distillations and the separation of mixtures. Questions and problems emphasize the skills required in identifying unknown samples.
Identifying Unknowns, Sytheses, & Reactions
Search Using Spectral Peaks
- (Str) = can search by chemical structure
- (Rxn) = can search by drawing chemical reaction
Use Spectral Prediction Software
The online ACD/I-lab prediction engine may be used to predict physicochemical properties, NMR spectra and chemical shifts and ADME toxicities. It also assesses prediction reliability and includes searchable content databases. (Str)
Find Key Literature References
The Dictionary of Organic Compounds includes key literature references to spectra, crystallography, synthesis, and review papers.
Locating full-text from references:
The Dictionary of Organic Compounds (DOC), part of CHEMnetBASE, contains chemical, structural, and bibliographic information on over 290,000 of the most important organic compounds. Data provided includes names and synonyms, formulae, chemical structures, CAS Registry numbers, physical properties, and key literature citations. Search by properties, molecular formula, and substructure.Data provided includes names and synonyms, formulae, chemical structures, CAS Registry numbers, physical properties, and key literature citations. Search by properties, molecular formula, and substructure. (Str)
Search the Two Largest Chemistry Databases
It is possible to search Reaxys and SciFinder by a chemical structure, reaction scheme, and bibliographic data. Reaxys is the largest handbook of physical property data and includes links to articles that contain spectra. SciFinder is the largest chemistry database and is compiling handbook type of information - properties and links to spectral diagrams - in the full display of chemical substance records.
Reaxys Xcelerate is a fully integrated electronic chemistry database that contains organic, inorganic and organometallic substance, property, and reaction data for small molecules housed previously in the Beilstein, Gmelin, and Chemistry Patent databases. Includes coverage from 1771-present for 400 journals. Coverage also includes English language-only patents from the major chemistry patent classes of the U.S., European, and World Patent Offices. Reaxys Xcelerate is a premium version of Reaxys that allows faster analysis of results using visualization tools, automate synthesis planning, and use flexible reporting outputs for sharing their results and annotations with colleagues. (Str, Rxn)
SciFinder is the most comprehensive database for coverage of chemistry & chemical engineering. It has the world's largest collection of organic and inorganic substance information. The web version of SciFinder provides integrated access to CAPlus, CAS Registry, CASREACT, CHEMLIST, and CHEMCATS which are produced by Chemical Abstracts Service, and to MEDLINE which is produced by the U.S. National Library of Medicine. Sources covered in SciFinder include 10,000 journals, patents from 61 patent authorities, book chapters, conference proceedings, dissertations, evaluated reference works, technical reports, as well as book reviews and biographical information. (Str, Rxn)
Check Synthesis, Reaction, & Reference Materials
The Beilstein Dictionary (German/English) was compiled by the scientific staff of the Beilstein Institute to facilitate the use of Basic Series and Supplementary Series I to IV by those Handbook users whose native language is not German. With a total of about 2,100 entries, it contains most German words occurring in the Beilstein Handbook, as well as common abbreviations, alphabetically listed with their English equivalents.
With its coverage of 701 organic name reactions and reagents, this online reference is the largest, most up-to-date work of its kind. It offers students and professional chemists a valuable resource for conducting experiments and performing a broad range of applications, from pharmaceuticals to plastics to pesticides. Each reaction listing is clearly organized into uniform sections that allow readers to quickly gather the information they need to conduct their own experimental procedures.
e-EROS combines the complete text of the encyclopedia with the sophistication of a database including all the chemical reactions and structures. It contains a database of around 50,000 reactions and around 3250 of the most frequently consulted reagents and is fully searchable by structure and substructure, reagent, reaction type, experimental conditions, etc. and allows sophisticated full text searches. Offers systematic and exhaustive coverage of reagents used in organic synthesis. Kept up-to-date by regularly adding new reagents and catalysts, and by updating existing articles. The A to Z listing covers classical reagents, new "designer" reagents and catalysts. (Str)
Currently containing over 140,000 reactions, Organic Reactions is a comprehensive collection of important synthetic reactions, together with a critical discussion of the reaction and tables that organize all published examples of the topic reactions. Chapters that focus on reactions of current interest are solicited by the board of editors from leading chemists worldwide. The publication process entails a comprehensive peer-review process, ensuring the high quality and attention to detail for which this series is noted. Comprehensive coverage of all examples of a given reaction is provided in tabular form. In addition to providing reaction scope, stereochemical aspects, and side reactions, a selection of representative experimental conditions are given. Online access covers Vol. 25, 1977-present. (Str)
Collective Vols in Swain Reference QD262
Organic Syntheses describes checked and edited experimental procedures, spanning a broad range of synthetic methodologies, and provides chemists with a compendium of new or little known experimental procedures which lead to useful compounds or that illustrate important new developments in methodology. For every procedure, safety warnings are presented along with detailed descriptions for the preparation, purification, and identification of the compound in question. Additionally, special reaction conditions are detailed, along with the source of reagents, helpful waste disposal guidelines, discussions of results, references to the primary literature, and an appendix of nomenclature and registry numbers. The print version was published in Annual volumes and Collective Volumes. Online access covers, Vol. 1, 1921-present. (Str)
This state-of-the-art reference work details the science and technology in all areas of industrial chemistry. Subject areas include: inorganic and organic chemicals, advanced materials, pharmaceuticals, polymers and plastics, metals and alloys, biotechnology and biotechnological products, food chemistry, process engineering and unit operations, analytical methods, environmental protection, etc.
Prediction Software on the Web
The online ACD/I-lab prediction engine may be used to predict physicochemical properties, NMR spectra and chemical shifts and ADME toxicities. It also assesses prediction reliability and includes searchable content databases.
- Access software from a cluster computer (in libraries, residence halls, academic computing areas)
- Use software via website and Citrix plugin. Go to http://cdserver.stanford.edu Login with SUNet ID and open Chemistry folder
- Install software on your computer.
Instructions to Download & Install ChemBioDraw Ultra
1. Account Verification: go to http://sitelicense.cambridgesoft.com/sitelicense.cfm?sid=188 and enter Stanford domain email address.
2. Create Account/login to CambridgeSoft website and then view "Services" on middle right side of page.
a. Download software: click on "My Site License"
b. Get Registration Code: click on "My Downloads." (Please contact Grace Baysinger (email@example.com) if you do not see a Registration Code.)
3. Copy and paste Registration Code and activate software during installation process.
Sample Searches & Tutorials
Help for Finding Properties of a Known Substance
Help for Identifying Unknowns
Help for Identifying Unknowns continued
Reference Help / Office Hours - Fall 2012
|10/1 - 11/16||2-3pm||M, W, F||Mudd 281|
|11/26-12/7||2:30-4:30 pm||M-F||Swain Library, Computer cluster in back reading room|
Volunteer Extraordinaire / Swain Librarian
|11/26-12/7||10am-12:30pm||M-F||Dr. Dave Keller: Computer cluster in back of Swain|
|10/1-12/7||As avail/by appt.||M-F||Grace Baysinger: Ask at Swain Desk|
You can also request help by sending email to Dr. Dave (DrK4Chem130[at]aol.com) or Grace (graceb[at]stanford.edu)