Teaching Chemical Information:
Tips and Techniques

— August 1998 —

Chemical Literature (Chem 184/284)
University of California at Santa Barbara

Lecture 4: Data Collections

Data Collections

• These are a form of secondary literature in which an editor selects information from primary sources and arranges it to facilitate a particular type of access.
• Often, the data are reviewed and evaluated by the editors before inclusion, adding further value.
• The right data collection can be more useful than searching primary sources, depending on the objective of your search.

Types of data collections

• Dictionaries
  This includes both classical lists of definitions of terms, and “chemical dictionaries” which have alphabetical lists of compounds, with various kinds of data.
• Encyclopedias
  Encyclopedias have substantial articles on relevant topics, usually in alphabetical order, usually with a significant bibliography of the source literature.
• Physical data collections (including spectra collections)
  Physical data collections can take many different forms, depending on the objective of the editor. Some are ordered by compound name or formula, others by the value of the property in question.
• Reaction and synthesis guides
  These may collect preparations of individual compounds, applications of individual reagents, or general methods, grouped by type of reaction, type of starting material or type of product.
• Analytical methods guides
  These may deal with specific or general techniques, grouped by analyte, matrix, or method.
• Comprehensive works
  These are usually ongoing series, attempting to summarize all of a given area of chemistry. Good examples include the Beilstein Handbook of Organic Chemistry and the Gmelin Handbook of Inorganic and Organometallic Chemistry.

Types of organization

• Grouping by data vs. grouping by substance
• If by substance, then by name, formula, or other scheme?
• What is the chronological range, and how is it updated?

CRC Handbook of Chemistry and Physics
(SEL Desk QD 65 .H3)

• Familiar source; published annually but usually changes little from one year to the next.
• Variety of useful physical and chemical data, with some references.
• Not very systematic in choice of data, and indexing can be inconsistent.

Merck Index
(SEL Desk RS 356 .M4)

• Published by Merck Pharmaceuticals, with data primarily on organics, strongest on drugs (surprise!).
• Includes physical data, preparation references., toxicity and uses.
• Arranged alphabetically by chemical name; well-indexed; updated irregularly.

Aldrich Catalog
(SEL Desk TP 202 .A48)

• More than just a catalog…
• Includes basic physical data, cross-references to Beilstein, Merck and Fieser, and safety information.
• Arranged alphabetically, with indexes by molecular formula and CAS Registry Number.
• See also other chemical companies catalogs, both in print (on catalog shelf near SEL Desk) and on the Web. Check InfoSurf Chemistry: Chemical Suppliers at http://www.library.ucsb.edu/subj/chemist4.html#chemicals.

Encyclopedia of Chemical Technology
(Ref TP 9 .E658)

• Commonly referred to as “Kirk-Othmer” after its early editors.
• Wide-ranging, authoritative encyclopedia of chemical and process information.
• 4th edition in progress, almost complete; 3rd and earlier editions still useful.
• Very strong on industrially important chemicals.
• Good subject indexing, cross-references and bibliographies.

Encyclopedia of Polymer Science and Engineering
(Ref TP 1087 .E46 1985)

• Sister publication to Encyclopedia of Chemical Technology above.
• Covers polymer science in great detail, with thorough indexing, good cross-references and excellent bibliographies.

Polymeric Materials Encyclopedia
(Ref TP 1110 .P65 1996)

• Very recent, 12 volume work on polymeric materials; covers both natural and synthetic polymers, both specific compounds and classes of comounds; preparations, reactions and properties; processes and applications.
• Well referenced and indexed.

“Landolt-Bornstein”
(Ref QC 61 .L3 1961)

• Actual title: Numerical Data and Functional Relationships in Science and Technology
• Largest single collection of purely physical data — over 110 volumes in New Series alone.
• The series went through six editions which superseded one another. The “New Series” doesn't replace the 6th edition. Both are listed in the indexes.
• New Series is in both German and English; 6th Ed. is in entirely in German.
• The New Series is subdivided by “series”
  • Series 1: Nuclear physics
  • Series 2: Atomic and molecular physics
  • Series 3: Crystal and solid state physics
  • Series 4: Macroscopic properties
  • Series 5: Geophysics
  • Series 6: Astrophysics
  • Series 7: Biophysics
• Lots of data, but poorly indexed. There are overall subject indexes, but they’re not very good.
• If you have a particular substance in mind, consult the three-volume substance index, then scan list for available property data.

“Comprehensive Chemistry” Series
(various call numbers, see below)

• Pergamon Press (a division of Reed Elsevier) publishes a number of sets in various subject areas containing review articles by eminent researchers.
• Within each set, the article chapters are grouped into volumes by broad subject area.
• The indexing is mediocre and you may have to check several possible headings to find the desired information.
• Currently available are:
  • Comprehensive Coordination Chemistry Ref QD 474 .C65 1987
  • Comprehensive Heterocyclic Chemistry Ref QD 400 .C65 1984
  • Comprehensive Inorganic Chemistry Ref QD 151.2 .C64
  • Comprehensive Medicinal Chemistry Ref RS 402 .C65 1990
  • Comprehensive Organic Chemistry Ref QD 245 .C65
  • Comprehensive Organic Functional Group Transformations Ref QD 262 .C534 1995
  • Comprehensive Organic Synthesis Ref QD 262 .C535 1991
  • Comprehensive Organometallic Chemistry Ref QD 411 .C65 1982
  • Comprehensive Organometallic Chemistry II Ref QD411 .C652 1995
  • Comprehensive Polymer Science Ref QD 381 .C66 1989
  • Comprehensive Supramolecular Chemistry Ref QD 411 .C66 1996
  • Forthcoming: Comprehensive Heterocyclic Chemistry II.

Encyclopedia of Inorganic Chemistry
(Ref QD148 .E53 1994)

• New; mixture of short “definition” articles with longer review articles by noted authors with good bibliographies.
• Covers inorganic, bioinorganic, organo-metallic and coordination chemistry
• Alphabetical organization, with thematic list in the foreword, subject index and list of contributors.

CRC Handbook of Data on Organic Compounds (HODOC)
(Ref QD 257.7 .H36)

• Multi-volume set gives structures, basic physical properties of organic compounds.
• Includes references to Beilsteinand to Sadtler spectra collections.
• Alphabetical order. Indexes for synonyms, formulas, spectral peaks, CAS Registry #’s. Now in 3rd edition.

Handbook of Physical Properties of Organic Compounds
(Ref QD 257.7 .H374 1997)

• Single volume, gives structure and data important to environmental fate of compounds (mp, bp, water solubility, octanol-water partition coefficient, vapor pressure, pKa, Henry’s Law constant, and atmospheric hydroxyl radical reaction rate constant), and references.
• Arranged by CAS Registry Number, with name and molecular formula indexes.

“Dictionary of Compounds” Series
(various call numbers, see below)

• Chapman-Hall publishes a variety of “dictionaries” of compounds.
• They give structure diagrams, basic physical data (on both the compound and significant derivatives), and references for other information.
• Alphabetical arrangement; well-indexed, including CAS Registry #’s.
• Current sets include:
  • Dictionary of Organic Compounds, 6th ed. Ref QD 251 .D5 1996
  • Dictionary of Natural Products Ref QD 415 .A25 D53 1994
  • Dictionary of Inorganic Compounds Ref QD 148 .D53 1992
  • Dictionary of Organometallic Compounds, 2nd ed. Ref QD 411 .D53 1995
  • Dictionary of Organophosphorus Compounds Ref QD 412 .P1 E36 1988
  • Dictionary of Antibiotics Ref RS 431 .A6 D53 1988
  • Dictionary of Drugs Ref RS 51 .D479 1990
  • Dictionary of Analytical Reagents Ref QD 77 .D498 1993

Rodd’s Chemistry of Carbon Compounds
(Ref QD 251 .R6)

• Series of review volumes with ongoing supplements on organic compounds.
• Organized by chemical class; 1st by acyclic, alicyclic, aromatic, or heterocyclic, then by other structural features.
• Very good on reactions & biochemicals
• Best all-English handbook of organic chemical information.

Theilheimer’s Synthetic Methods
(QD 262 .S9)

• In many respects it’s more of an index to the literature than a data collection; covering organic reaction techniques.
• Compiled annually; companion to Journal of Synthetic Methods.
• Detailed classification scheme by the type of bond formed, type of reaction, type of bond broken and reagent(s) used. A tough reference to use…

“Houben-Weyl” Methoden der Organischen Chemie
(QD 258 .M4)

• A very comprehensive series on organic methods, with periodic supplements.
• Organized by chemical classes.
• Entirely in German, until very recently.
• Now publishing specialized sets, e.g. on stereoselective reactions.
  Stereoselective Synthesis Ref QD 258 .M4 1952 v.E21 parts 1-10
  Published in 1996, this is an excellent compendium of methods for synthesizing and characterizing stereospecific compounds, with good indexing.

Organic Reactions
(Ref QD 251 .O68)

• Annual publication with review articles on important synthetic methods.
• Articles are published in no particular order, but the series is well-indexed, with cumulative author and chapter/topic indexes in each volume for all the preceding volumes.

Organic Syntheses
(Ref QD 262 .O68)

• Annual publication with tested syntheses of organic and organometallic compounds.
• Gives detailed descriptions of synthetic techniques, reagents, yields and safety aspects.
• Well-indexed (authors, compound names, reaction types, molecular formulas)
• Collective volumes include revised and updated syntheses from annual volumes. There is a cumulative index for the first eight collective volumes.

Inorganic Syntheses
(Ref QD 151 .I5)

• A less-than-annual publication, similar in format to Organic Syntheses
• Covers inorganic and organometallic compounds (including boranes, synthetic metals, superconductors)
• No collective volumes, but the indexes cumulate every five volumes.

Fieser and Fieser’s Reagents for Organic Synthesis
(Ref QD 262 .F5)

• Classic series reporting on new reagents and new uses for old reagents.
• Published less-than-annually.
• Alphabetical list of reagents, with author and subject index.
• Cumulative index for Vols. 1-12.

Encyclopedia of Reagents for Organic Synthesis
(Ref QD 77 .E53 1995)

• Recent multi-volume set, listing compounds in alphabetical order
• Gives physical data and brief, but detailed description of uses
• Excellent references and indexing (compound name, formula, type of reaction)

Spectra Collections

• UCSB Library has a variety of collections of spectra, some one volume, some multivolume, including IR, NMR, UV, powder diffraction, etc.
• Most are located at either QC 435-765 or QD 95-96.
• Some have general coverage, some deal with specific classes of compounds.

Sadtler Spectra Series
(Ref QD 95 various)

• Looseleaf collections of spectra, arranged in order of publication.
• UCSB has the UV, proton NMR, and grating IR collections, plus the “Monomers and Polymers” commercial collection.
• All three main sets share common indexes for chemical names, chemical classes and molecular formulas.
• Each index is in two parts: up to 1980 and 1981 to present.
• Special indexes:
  • IR: Index by wave number of highest peak
  • UV: By wavelength of highest absorption
  • NMR: Molecular weight index
• Sadtler uses their own system of nomenclature, which is not internally consistent:
  • Methylferrocene = “Ferrocene, methyl”
  • Ferrocene = “Iron, dicyclopentadienyl”
• Their computerized alphabetization of the chemical index can be confusing as well.
• Suggestion: Check the formula index first, unless very sure of the name, because it is usually easier to look at a list of possible compound names and decide which one(s) might be your desired compound, than it is to look at your compound and figure out which of a host of possible names Sadtler might have used for it.
• Formula Index arranges molecular formulas according to:
  • C, H, Br, Cl, F, I, N, O, P, S, Si, M (where M stands for any other elements)
  • Compounds are listed in order of the number of carbons, then the number of hydrogens, etc., right to left, except for M elements.

Encyclopedia of Nuclear Magnetic Resonance
(Ref QC 762 .E53 1996)

• Not a spectra collection; gives articles on techniques, applications, types of substances on which NMR has been done.
• Vol. 1 is all on “historical perspectives” on NMR.
• Excellent references and indexing.

Encyclopedia of Analytical Science
(Ref QD 71.5 .E53 1995)

• Excellent recent reference for analytical chemistry. Its articles cover:
  • Techniques, like “atomic absorption spectroscopy”
  • Analytes, like “antimony”, “asbestos”, “carbohydrates”
  • Matrices, like “blood”, “ceramics”
  • Classes of analysis, like “bioprocess analysis”, “forensic science”
• Well-indexed and cross-referenced.

Comprehensive Analytical Chemistry
(QD 75. W5)

• A 29 volume series, each devoted to a particular analytical technique. Vol. 29 contains a full list of volume titles.
• Excellent source of detailed information on the techniques covered.

Sax’s Dangerous Properties of Industrial Materials
(Ref T 55.3 .H3 S3 1992)

• Excellent collection of info, especially LD50 and related data
• Some information, especially references, are heavily abbreviated. Consult the guide in Vol. 1 to interpret the notations.
• Alphabetical by substance. Good synonym index, CAS Registry Number index.

Hazardous Substances Resource Guide
(SEL Desk T 55.3 .H3 H444 1993)

• Good recent source with effects on humans
• Lists of useful publications, organizations

Hazards in the Chemical Laboratory, 4th ed.
(Ref QD 51 .H35 1986)

• Classic book on lab safety, with a British bent.

CRC Handbook of Laboratory Safety, 3rd ed.
(Ref QD 51 .H27 1990)

• Everything you always wanted to know about setting up and operating a laboratory safely.

Chem Sources USA
(Ref TP 12 C15)

• This annual publication is an index to producers of chemicals.
• Alphabetical by chemical name, with a trade name index, separate lists of dyes and monomers & polymers.
• Directory of chemical producers and suppliers with addresses and phone numbers.

ACS Directory of Graduate Research
(SEL Desk Z5525 .U5 A6)

• Directory of North American graduate programs in chemistry, chemical engineering, biochemistry, etc. Published every two years.
• Lists faculty and their research interests, often includes phone and e-mail addresses.
• Also available on CD-ROM: ACS Directories on Disc. A related publication, ACS Graduate School Finder is available free on the Web at http://pubs.acs.org/books/direct/gsf/index.html

Other Data Collections on the Web

• Many classic data collections are not available on the Web because their publishers are making good money off the print versions, and they haven’t figured out how to best make money off of Web versions.
• However, there are some good collections on the Web, mostly from government sources, academic sources, or commercial firms seeking to demonstrate the usefulness of their products.
• In addition to the online chemical catalogs referred to under “Aldrich Catalog” above, see also InfoSurf Chemistry: Chemical Data Sources at http://www.library.ucsb.edu/subj/chemistr.html#data for some examples.

This page created by Chuck Huber (huber@library.ucsb.edu).

Grace Baysinger, Head Librarian and Bibliographer
Swain Chemistry and Chemical Engineering Library, Stanford University Libraries
graceb@stanford.edu