Section: 18 | Sources of Physical and Chemical Data |
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John R. Rumble, ed., CRC Handbook of Chemistry and Physics, 102nd Edition (Internet Version 2021), CRC Press/Taylor & Francis, Boca Raton, FL.
If a specific table is cited, use the format: "Physical Constants of Organic Compounds," in CRC Handbook of Chemistry and Physics, 102nd Edition (Internet Version 2021), John R. Rumble, ed., CRC Press/Taylor & Francis, Boca Raton, FL.

Sources of Physical and Chemical Data

In addition to the primary research journals, there are many useful sources of property data of the type contained in the CRC Handbook. A selected list of these is presented here, with emphasis on print and electronic sources whose contents have been subject to a reasonable level of quality control.

A. Data Journals

  1. Journal of Physical and Chemical Reference Data — Published jointly by the National Institute of Standards and Technology and the American Institute of Physics, this quarterly journal contains compilations of evaluated data in chemistry, physics, and materials science. It is available in print and on the Web <http://aip.scitation.org/journal/jpr>.
  2. Journal of Chemical and Engineering Data — This bimonthly journal of the American Chemical Society publishes articles reporting original experimental measurements carried out under carefully controlled conditions. The main emphasis is on thermochemical and thermophysical properties. Review articles with evaluated data from the literature are also published <pubs.acs.org/journals/jceaax/index.html>.
  3. Journal of Chemical Thermodynamics — This journal publishes original research papers that include highly accurate measurements of thermodynamic and thermophysical properties <www.sciencedirect.com/science/journal/00219614>.
  4. Atomic Data and Nuclear Data Tables — This is a bimonthly journal containing compilations of data in atomic physics, nuclear physics, and related fields <www.sciencedirect.com/science/journal/aip/0092640X>.
  5. Journal of Phase Equilibria and Diffusion — This journal presents critically evaluated phase diagrams, kinetic properties, and related data on alloy systems. It is now published by Springer and is the successor to the previous ASM periodical Bulletin of Alloy Phase Diagrams <www.springer.com/materials/journal/11669>.

B. Data Centers

This section lists selected organizations that perform a continuing function of compiling and critically evaluating data in specific fields of science.

  1. National Institute of Standards and Technology — Under its Standard Reference Data program, NIST supports a number of data centers in chemistry, physics, and materials science. Topics covered include thermodynamics, fluid properties, chemical kinetics, mass spectroscopy, atomic spectroscopy, fundamental physical constants, ceramics, and crystallography. Address: Office of Standard Reference Data, National Institute of Standards and Technology, Gaithersburg, MD 20899 <www.nist.gov/srd/>.
  2. Thermodynamics Research Center — Now located at the National Institute of Standards and Technology, TRC maintains an extensive archive of data covering thermodynamic, thermochemical, and transport properties of organic compounds and mixtures. Data are distributed in both print and electronic form. Address: Mail code 838.00, 325 Broadway, Boulder, CO 80305-3328 <www.trc.nist.gov>.
  3. Design Institute for Physical Property Data — Under the auspices of the American Institute of Chemical Engineers, DIPPR offers evaluated data on industrially important chemical compounds. The largest project deals with physical, thermodynamic, and transport properties of pure compounds <http://www.aiche.org/dippr/>.
  4. Dortmund Data Bank — Maintains extensive databases on thermodynamic and transport properties of pure compounds and mixtures of industrial interest. The data are distributed through DECHEMA, FIZ CHEMIE, and other outlets. Address: DDBST GmbH, Industriestr. 1, 26121 Oldenburg, Germany <www.ddbst.de>.
  5. Cambridge Crystallographic Data Centre — Maintains the Cambridge Structural Database of over 950,000 organic compounds. The data files and manipulation software are distributed in several ways. Address: 12 Union Rd., Cambridge CB2 1EZ, U.K. <www.ccdc.cam.ac.uk>.
  6. FIZ Karlsruhe — In addition to many bibliographic databases, FIZ Karlsruhe maintains the Inorganic Crystal Structure Database in collaboration with the National Institute of Standards and Technology. The ICSD contains the atomic coordinates and related data on over 200,000 inorganic crystals. Address: Fachinformationszentrum (FIZ) Karlsruhe, Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen, Germany <www.fiz-karlsruhe.de/leistungen/kristallographie/kristallstrukturdepot.html>.
  7. International Centre for Diffraction Data — Maintains and distributes the Powder Diffraction File (PDF), a file of over 890,000 x-ray powder diffraction patterns used for identification of crystalline materials. Address: 12 Campus Blvd., Newton Square, PA 19073-3273 <www.icdd.co>.
  8. Research Collaboratory for Structural Bioinformatics — Maintains the Protein Data Bank (PDB), a file of 3- dimensional structures of proteins and other biological macromolecules. Address: Department of Chemistry and Chemical Biology, Rutgers University, 610 Taylor Road, Piscataway, NJ 08854-8087 <www.rcsb.org>.
  9. Toth Information Systems — Maintains the Metals Crystallographic Data File (CRYSTMET) <cds.dl.ac.uk/cds/datasets/crys/mdf/llmdf.html>.
  10. Atomic Mass Data Center — Collects and evaluates high-precision data on masses of individual isotopes and maintains a comprehensive database. Address: C.S.N.S.M (IN2P3-CNRS), Batiment 108, F-91405 Orsay Campus, France <amdc.impcas.ac.cn>.
  11. Particle Data Group — International center for data of high-energy physics; maintains a database of properties of fundamental particles that is published in both print and electronic form. Address: MS 50-308, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 <pdg.lbl.gov>.
  12. National Nuclear Data Center — Maintains databases on nuclear structure and reactions, including neutron cross sections. The NNDC is the U.S. node in an international network of nuclear data centers. Address: Brookhaven National Laboratory, Upton, NY 11973-5000 <www.nndc.bnl.gov>.
  13. International Union of Pure and Applied Chemistry — Address: PO Box 13757, Research Triangle Park, NC 27709-3757 <www.iupac.org>. IUPAC supports a number of long-term data projects, including these examples:
    1. Solubility Data Project — Carries out evaluation of all types of solubility data. The results are published in the Solubility Data Series, whose current outlet is the Journal of Physical and Chemical Reference Data <srdata.nist.gov/solubility/>.
    2. Kinetic Data for Atmospheric Chemistry — Maintains a comprehensive database on the kinetics of reactions important in the chemistry of the atmosphere <http://iupac.pole-ether.fr/>.
    3. Stability Constants Database — Collection of metal-ligand stability constants and associated software <www.acadsoft.co.uk>.

C. Major Multi-Volume Handbook Series

  1. CRC Chemical Dictionaries — These originally appeared in print form as the Dictionary of Organic Compounds, Dictionary of Natural Products, etc. They are now published in electronic form and are available on the Web <www.chemnetbase.com>. The consolidated version, called the Combined Chemical Dictionary, has data on more than 660,000 compounds spanning all branches of chemistry. The coverage includes physical properties, biological sources, hazard information, uses, and literature references.
  2. Properties of Organic Compounds — Originally published in three editions as the Handbook of Data on Organic Compounds, it is now in electronic form as Properties of Organic Compounds. The database includes about 30,000 compounds; physical properties and spectral data (mass, infrared, Raman, ultraviolet, and NMR) are covered. It is offered via online access <www.chemnetbase.com>.
  3. Beilstein Handbook of Organic Chemistry — The classic source of data on organic compounds, dating from the 19th century, Beilstein was converted to electronic form in the last decade of the 20th century. Over 8 million compounds and 10 million chemical reactions were covered, with a broad range of physical properties as well as synthetic methods and ecological data. The database is now accessed through Reaxys <www.elsevier.com/solutions/reaxys>.
  4. Gmelin Handbook of Inorganic and Organometallic Chemistry — A subset of the information in the print series has been converted to electronic form and is now distributed in the same manner as Beilstein. In addition to the standard physical properties, the coverage includes a wide range of optical, magnetic, spectroscopic, thermal, and transport properties for about 1.4 million compounds <www.elsevier.com/solutions/reaxys>.
  5. DECHEMA Chemical Data Series — DECHEMA distributes the DETHERM database, which emphasizes data used in process design in the chemical industry, including thermodynamic and transport properties of about 60,000 pure compounds and 163,000 mixtures. Access is available through in-house databases and via the Web <www.dechema.de>.
  6. Landolt-Börnstein Numerical Data and Functional Relationships in Science and Technology — Landolt- Börnstein covers a very broad range of data in physics, chemistry, crystallography, materials science, biophysics, astronomy, and geophysics. Hard-copy volumes are no longer published, but most of the entire collection is available online <https://materials.springer.com/about-springer-materials-interactive>.

D. Selected Single-Volume Handbooks

The following handbooks offer broad coverage of high-quality data in a single volume. This list is only representative.

  1. American Institute of Physics Handbook — Although an old book, it contains much data that are still useful, especially in acoustics, mechanics, optics, and solid state physics. (Dwight E. Gray, ed., McGraw-Hill, New York, 1972)
  2. Constants of Inorganic Substances — This book presents physical constants, thermodynamic data, solubility, reactivity, and other information on over 3000 inorganic compounds. Because it draws heavily on Russian literature, it contains a great deal of data that do not make their way into most U.S. handbooks. (R. A. Lidin, L. L. Andreeva, and V. A. Molochko, Begell House, New York, 1995)
  3. Handbook of Chemistry and Physics — Now in the 101st Edition, the CRC Handbook covers data from most branches of chemistry and physics. The annual revisions permit regular updating of the information. Also available on the Web <hbcponline.com>. (John Rumble, ed., CRC Press, Boca Raton, FL, 2020)
  4. Handbook of Inorganic Compounds, Second Edition — This book covers physical constants and other properties for about 3300 inorganic compounds. (CRC Press, Boca Raton, FL, 2011)
  5. Handbook of Physical Properties of Liquids and Gases — This is a valuable source of data on all types of fluids, ranging from liquid and gaseous hydrocarbons to molten metals and ionized gases. Detailed tables of physical, thermodynamic, and transport properties are given for temperatures from the cryogenic region to 6000 K. Western and Russian literature is covered. (N. B. Vargaftik, Y. K. Vinogradov, and V. S. Yargin, Begell House, New York, 1996)
  6. Handbook of Physical Quantities — The range of coverage is somewhat similar to the CRC Handbook of Chemistry and Physics, but with a stronger emphasis on physics than on chemistry. Solid state physics, lasers, nuclear physics, geophysics, and astronomy receive considerable attention. (Igor S. Grigoriev and Evgenii Z. Meilikhov, eds., CRC Press, Boca Raton, FL, 1997)
  7. Kaye & Laby Tables of Physical and Chemical Constants — Kaye & Laby dates from 1911, and the 16th Edition was prepared in 1995 by a committee of experts. The coverage extends to almost every field of physics and chemistry; data on a limited number of representative substances or materials are given for each topic. Now available online at <http://www.kayelaby.npl.co.uk/>.
  8. Lange’s Handbook of Chemistry — Provides broad coverage of chemical data; last updated in 2016. (James G. Speight, ed., McGraw-Hill, New York, 2016)
  9. Recommended Reference Materials for the Realization of Physicochemical Properties — This IUPAC book emphasizes highly accurate data on substances and materials that can be used as calibration standards. It covers physical, thermal, optical, and electrical properties. (K. N. Marsh, ed., Blackwell Scientific Publications, Oxford, 1987)
  10. The Merck Index — Now in its 15th Edition, The Merck Index is a widely used source of data on over 10,000 compounds, chosen particularly for their importance in biology, medicine, and ecology. A short monograph on each compound gives information on the synthesis and uses as well as physical and toxicological properties. Now available online at <https://www.rsc.org/merck-index>. (Maryadele J. O’Neil, ed., RSC Publishing, 2013)

E. Summary of Useful Web Sites for Physical and Chemical Properties

Most of the Web sites in the following list provide direct access to factual data on physical and chemical properties. However, the list also includes portals that link to different property databases or describe the procedure for gaining access to electronic sources of property data. There are also a few chemical directory sites that are useful for obtaining formulas, synonyms, and registry numbers for substances of interest.

      Useful Web Sites



      Web siteAddressComments
      Continued on next page...
      ACD/Labs Spectral Datawww.acdlabs.com/products/adh/Infrared, Raman, and NMR spectra collections from Coblentz Society and other sources
      Advanced Chemistry Developmentwww.acdlabs.comChemical directory, with programs for estimating physical and spectral properties
      ASM Alloy Center Databasehttps://www.asminternational.org/materials-resources/online-databases/-/journal_content/56/10192/15468704/DATABASEPhysical, electrical, thermal, and mechanical properties of alloys
      American Mineralogist Crystal Structure Databasewww.geo.arizona.edu/AMS/amcsd.phpLattice constants of minerals
      Atomic Mass Data Centeramdc.impcas.ac.cnSee B.10
      Beilstein Databasewww.elsevier.com/solutions/reaxysProperties and reactions of organic compounds. See C.3
      Biocatalysis/Biodegradation Databaseumbbd.ethz.ch/Biocatalytic reactions, biodegradation of chemical compounds
      BioCycbiocyc.org/Metabolic pathways of microorganisms
      Biological Macromolecule Crystallization Databasebmcd.ibbr.umd.eduCrystal data and crystallization conditions for proteins, nucleic acids, and complexes
      BRENDAwww.brenda-enzymes.info/Enzyme nomenclature and properties
      Cambridge Structural Databasewww.ccdc.cam.ac.ukSee B.5
      Carbon Dioxide Information Centeress-dive.lbl.gov/Data on atmospheric carbon dioxide; combined into the U.S. Department of Energy (DOE) Environmental Systems Science Data Infrastructure for a Virtual Ecosystem (ESS-DIVE)
      ChemExperwww.chemexper.com/Consolidated chemical catalogs from various suppliers; provides physical properties and safety data; links to molfiles and MSDS
      Chemical Entities of Biological Interest (ChEBI)www.ebi.ac.uk/chebiDictionary of molecules and fragments, with identifiers and structures
      ChemIDpluschem.sis.nlm.nih.gov/chemidplus/Chemical directory
      ChemIndustrywww.chemindustry.com/chemicals/Chemical directory
      CHEMnetBASEwww.chemnetbase.comPortal to CRC Chemical Dictionaries, Handbook of Chemistry and Physics, Properties of Organic Compounds, etc.
      ChemSpiderwww.chemspider.comAggregation of chemical structures and other information from many public sources; references to synthesis; limited property data
      ChemSynthesis Chemical Databasewww.chemsynthesis.comReferences to syntheses; limited property data


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