Chemical Information Sources/Physical Property Searches

Introduction:
The search for chemical and physical property data used to be a hunt through multiple volumes of handbooks, dictionaries and treatises. Increasingly, the major resources are being converted to online versions. Many libraries have access, enabling patrons to utilize these vast collections of evaluated, reliable data with relative ease. However, many of them are very expensive so smaller institutions may not have access. Fortunately, there are now excellent free data collections that are easily available.

Data searching can be divided into a four-step process. The first step is to try to locate the desired properties in these free collections. If that fails, then there are many small data collections commonly available in many libraries in print or as online subscription databases. Library catalogs or various online guides can be helpful in locating these resources. Next, there are large data collections, in print or online, that are less widely available. And lastly, there is the search of the general literature using a database such as Chemical Abstracts via SciFinder or STN International interfaces, INSPEC produced by the Institution of Engineering & Technology and available on a number of search systems, Compendex (Engineering Index) from Elsevier or Google Scholar. Only the last database is freely available.

If you are feeling intimidated by the idea of diving into a property search, there are some excellent web sites to help you get started. One example is ‘’Finding Thermodynamic and Physical Property Data’’ from the University of Texas Libraries. Unlike the lists of resources other libraries offer, some of which are mentioned below, this one is a summary of the process with suggestions and even a tutorial to help you get started.

Step One: General Resources: Freely Available
National Institute of Standards and Technology Databases

Any discussion of data has to include the National Institute of Standards and Technology (NIST), the federal agency charged with developing and applying technology, measurements and standards. In 1963 the National Standard Reference Data System (NSRDS) was established, to be coordinated by the National Bureau of Standards (now NIST). The purpose was to provide optimum access to critically evaluated and compiled quantitative physical data. The project was divided into seven areas, including: Nuclear properties, Atomic and molecular properties, Solid State properties, Thermodynamic and transport properties, Chemical kinetics, Colloid and surface properties, and Mechanical properties of materials. The output of the NSRDS consisted of monographs, loose-leaf compilations, and computer tapes. Most of the monographs are available online from NIST. NIST offers a long list of free, web-based databases accessible through the NIST gateway. These databases provide easy access to NIST scientific and technical data covering a broad range of substances and properties including: solubility, kinetic, spectral, and thermodynamic.

NIST Chemistry WebBook

Perhaps the best known of these databases is the Chemistry WebBook which provides easy access to chemical and physical property data collected by the Standard Reference Data Program and other contributors. A user can search for chemical species by formula, chemical name, CAS Registry Number, molecular weight, chemical structure, and other concepts such as proton affinity, and reaction. Available data includes gas and condensed phase thermochemistry, phase changes; reaction thermochemistry; gas phase ion energetics; ion clustering; infrared, masss, UV/Visible, vibrational and electronic spectra; diatomic molecular constants; and Henry’s Law. Most data is displayed in tabular form with graphical viewing available for some data types. All properties and collection techniques are extensively referenced. A Guide to the NIST Chemistry WebBook by Peter J. Linstrom contains detailed information about search types and data presentation.

Other useful NIST databases include:


 * Ceramics WebBook
 * NIST Chemical Kinetics Database
 * CKMech (Chemical Kinetic Mechanisms)
 * CODATA Fundamental Physical Constants
 * Hydrocarbon Spectral Database
 * High Temperature Superconducting Materials Database
 * Ionic Liquids Database (IL Thermo)
 * NIST JANAF Thermochemical Tables
 * IUPAC-NIST Solubility Database
 * NDRL/NIST Solution Kinetics Database on the Web

Free Knovel Databases

Knovel offers a large collection of handbooks, treatises, monographs, and databases integrating technical information with analytical and search tools. Most of these are subscription-based, however, there are some key ones that are available free to academic institutions.

International Critical Tables of Numerical Data, Physics, Chemistry and Technology (1st Electronic Edition)

This classic and well-known reference was originally published from 1926 - 1930 in 7 volumes for the National Research Council. It contains an enormous amount of critical data on inorganic and organic compounds, and pure substances. Featuring physical, thermodynamic, mechanical, and other key properties, it is a major reference source used by those involved in chemistry, physics, and engineering.

In 2003, Knovel undertook the conversion of this publication into full-text searchable electronic format that makes data easily accessible. 7 most important tables were made interactive for increased searchability and user-friendliness.

Interactive tables include:


 * Chemical Compounds (Inorganic): B-Table
 * Chemical Compounds (Organic): C-Table
 * Liquid Crystals Table
 * Building Stones Table
 * Rotations and Melting Points of Pure Sugars and Sugar Derivatives Table
 * Surface Tension Data For Certain Pure Liquids Between 0 and 360°
 * Surface Tension Data for All Types of Solutions at All Temperatures Table
 * Heats of Solution of Organic Substances Table
 * The Electric Conductivity of Pure Non-Metallic Liquids Table
 * Viscosity of Pure Liquids Table.

Knovel Critical Tables 2d edition

KCT features tables of physical properties for commonly used chemical compounds. The original edition included 6,000 compounds, expanded to more than 13,000 in the second edition. Each table is fully interactive and searchable by keyword and numeric property value. The thermodynamic tables feature an Equation Plotter that graphically represents the temperature correlation relationships and allows for easy calculation and plotting of the properties. This important, interactive Knovel reference contains tables of physical, solvent, and thermodynamic properties. The physical property tables alone include over 21,000 inorganic and organic compounds, and pure substances. The solvent property tables have data for 385 common solvents, and the thermodynamic property tables have data for over 15,000 compounds. Additionally, several tables make use of the interactive Equation Plotter to plot thermodynamic properties as a function of temperature.

Source of the Data: This information was collected from publicly available Internet sources and from non-copyrighted publications. Knovel's internal scientific staff reviewed the data. If there were differences between values for the same compound and/or the same property, the values were either averaged or a range was created.

Smithsonian Physical Tables 9th Revised Edition

Originally published by the Smithsonian Institution Press in 1954, this classic reference source comprises 901 tables of common physical and chemical data. The information provided is broad in scope. It is of general interest to scientists and engineers, and of particular interest to those involved with physics in its larger sense. In 2003, Knovel undertook the conversion of this publication into full-text searchable electronic format that makes data easily accessible.

Other Databases

MatMatch

Matmatch is an online platform that helps product designers and engineers to find, evaluate and source materials. With a free of charge database of over 80.000 thousands of materials, an intuitive search tool, and supplier listings.

MatWeb

MatWeb is a searchable database of properties of more than 86,000 materials. There are several online tools available including Unit of Measure Converter, Weight & Moment of Inertia Calculator, and a Metal and Plastic Hardness Converter. The database is comprised of data and spec sheets supplied by manufacturers and distributors.

There are three kinds of searches: Quantitative, Categorized and Text.

The quantitative search allows you to choose a material category (optional) and then select for up to three properties from a long list in pull-down menus or to choose a alloy category and then up to three material compositions from pull-down menus. To do an advanced search you have to register.

To do a categorized search, you select a material category either from a list or by typing in a text term. You can also search by trade name and manufacturer.

The result of all search is a page giving a variety of information including physical, mechanical, electrical, thermal and processing properties, material notes and a list of vendors. The amount of data available depends on what was supplied by the distributor/manufacturer.

ChemSpider

ChemSpider is a free chemical database, sponsored by the Royal Society of Chemistry. As of January 2014, it has access to more than 29 million structures and can be searched by name or structure to find properties, spectra, suppliers, and literature references as well as alternate names and SMILES and InChIs.

Both experimental and calculated properties are available including standard ones like specific gravity; melting, boiling, and flash points; refractive index and solubility; as well as appearance, stability, toxicity and safety data. Spectra are also available.

ChemIDPlus

ChemIDplus, from the National Library of Medicine, is a free database of 350000 chemical compounds. Records consist of name, synonyms, CAS number, molecular formula, properties, and direct links to biomedical resources. ChemIDplus can be searched by name, molecular weight or property range, and structure.

Step Two: General Resources: Subscription
There are many smaller handbooks and databases that are familiar and widely available, though not free, should the free resources not provide the needed information. Many have print equivalents.

CRC Handbook of Chemistry and Physics

The old standby CRC Handbook is still available in print, but now also as a CDROM and on the web. In addition to the familiar table of contents or index, the online version can be searched using a basic keyword search or the Structure/Property search. Data can be displayed as static pdfs or in interactive tables which can be sorted, printed and/or exported. Search help is easily accessed from the table of contents window. The online version contains tables from only the most current edition although there are links to discontinued tables from earlier editions.

CHEMnetBASE

The Chapman & Hall company originally published a series of printed and CD-ROM products with titles that begin ‘’Dictionary of ...’’ The works are really data compilations or larger handbooks. The information includes descriptive and numerical data on chemical, physical and biological properties compounds; systematic and common names of compounds; literature references; structure diagrams and their associated connection tables. Particularly significant features of the ‘’Dictionary of Organic Compounds’’ are the structural depictions of the substances and properties of derivatives, as well as references to the original literature for synthesis, spectra, etc. of the compound. These are now available online from the CRC CHEMnetBase. All of the dictionaries are available in a single database, the Combined Chemical Dictionary, which covers:
 * Dictionary of Analytical Reagents (14,000 compounds)
 * Dictionary of Carbohydrates (24,000 compounds)
 * Dictionary of Drugs (50,000 compounds)
 * Dictionary of Inorganic and Organometallic Compounds (106,000 compounds)
 * Dictionary of Natural Products (226,000 compounds)
 * Dictionary of Organic Compounds (292,000 compounds)

In general, CCD contains the following compounds: The basic fundamental organic and inorganic compounds of simple structure, including the elements, inorganic binary and ternary compounds (hydrides, halides, oxides, sulfides); virtually every known natural product including those of unknown structure; all currently marketed drugs, including all those listed in generic name compilations; compounds with an established use such as catalysts, solvents, starting materials, synthetic reagents, analytical reagents; important coordination compounds, e.g. amines, phosphines, alkoxy complexes, and major well-characterized bioinorganics; organometallic compounds representative of all important structural types (in the case of ligands with organic substituents, typically the parent member of each series, where known, together with a selection of homologues); important biochemicals and minerals; and other compounds of particular interest because of their chemical, structural or biological properties, including many newly synthesized compounds of active research interest.

Other databases included in CHEMnetBASE are:


 * Properties of Organic Compounds, an online version of Handbook of Properties of Organic Compounds, a database covering over 27,000 organic compounds that is searchable by structure. In addition to the print version, there is also a CD version.
 * Polymers: a Property Database which provides scientific and commercial information on over 900 polymers. Includes material class and polymer type information as well as a large variety of properties such as volumetric and calorimetric, surface and solubility, transport, mechanical, electrical, optical and stability.

Merck Index (Merck Sharp & Dohme/Royal Society of Chemistry)

The print Merck Index, now the 15th edition, is still available in many libraries and labs. Online versions are available from database vendors like Dialog, aggregators like Knovel, and other companies like CambridgeSoft. The Royal Society of Chemistry is the publisher of the new print edition and the licensed provider of the online version in the U.S.A. and Canada. Although the focus of Merck is pharmaceutical in nature, many other bioactive and important industrial compounds are covered including:


 * human and veterinary drugs
 * biotech drugs and monoclonal antibodies
 * substances used for medical imaging
 * biologicals and natural products
 * plants and herbal medicines
 * agricultural chemicals (including pesticides and herbicides)
 * organic and inorganic chemicals used in commerce and research
 * laboratory reagents and catalysts
 * dyes, colors and indicators
 * environmentally significant substances

The online versions can be searched by name, CAS Registry Number, Molecular formula and weight and well as by other features.The Knovel and Cambridgesoft versions are also searchable by structure.

Knovel

Knovel is a web-based application integrating technical information with analytical and search tools. Knovel’s three key elements – validated content, optimized search, and data analysis tools – enable researchers to not only easily find relevant data, but also analyze, document and incorporate it into their everyday work. The resource is a searchable database of thousands of handbooks and reference sources from more than 70 science and engineering publishers including some leading societies in 26 subject areas. Although engineering, and more generally applied science, is a major focus of Knovel, also included are: Biochemistry, Biology, and Biotechnology; Chemistry and Chemical Engineering; Food Science; Nanotechnology; Pharmaceuticals, Cosmetics, and Toiletries; and Textiles. Knovel's unique approach offers many advantages, including these features:


 * Unique search capabilities - quick access to relevant and reliable technical content
 * Interactive tools - interactive graphs, tables and equations offer your unique teaching and learning opportunities

Note: In the past few years, a few major publishers, in particular Wiley, Springer, and McGraw-Hill have elected to withdraw their content from Knowel, preferring to make that content available on their own platforms. For example, 170 McGraw-Hill handbooks were withdrawn with access transferring to Access Engineering, McGraw-Hill’s own platform. This included classic sources such as Perry's Chemical Engineers Handbook, Lange's Handbook of Chemistry, and the Chemical Properties Handbook. However, Knovel has aggressively pursued replacement content from other publishers to the degree possible.

Knovel continues to offer many invaluable data sources including:
 * DIPPR Project 801 from the Design Institute of Physical Property
 * Polymer Handbook
 * Polymer Data Handbook
 * several volumes from the massive Landolt-Bornstein tables
 * Merck Index

Subscribers can choose all titles, a selection of the subject areas, or individual titles so not all subscribing institutions will have access to all the same resources.

Print Handbooks and Treatises

In addition to the few print resources mentioned above in conjunction with online versions, there are many other single and multi-volume handbooks and treatises. These can be located by a search of a library catalog by title or by a subject search for the desired property plus a subheading such as Tables or Handbooks. There are also a number of property guides that have been prepared by university libraries. Some representative ones include:


 * Arizona State University Index to Physical, Chemical, and Other Property Data
 * University at Buffalo Materials Properties Locator Database
 * University of Texas Thermodex
 * Vanderbilt University Finding Chemical & Physical Properties

Step Three: Large Data Collections
There are three major reference collections of historical importance that are still around in libraries today as well as in online versions. All three are German in origin, which has made the print versions often difficult and frustrating to use, though all three are full of a vast amount of reliable data. The online versions are very expensive and may not be easily available.

Landolt-Bornstein

Landolt-Börnstein (L-B for short) is the largest printed, critically evaluated compilation of numerical data in existence today, with over 400 volumes. It covers many areas of interest to chemists, but the fact that the earlier volumes were in German has limited its use in the US. There are now English-language subject and chemical substance indexes that assist in locating tables of interest in the many volumes of the set. Despite the appearance of a CD-ROM version of the indexes starting in 1996 (including an Index of Organic Compounds), the printed L-B can still be a challenging set to use. Careful attention must be paid to the table and section notes, indexes, and explanations of codes and abbreviations used for units, literature references, and the like. One must check the front and end matter of each table, section, chapter, and volume to understand the presentation of the data.

Data in Landolt-Börnstein covers:


 * Elementary Particles, Nuclei and Atoms
 * Molecules and Radicals
 * Condensed Matter
 * Physical Chemistry
 * Geophysics
 * Astronomy and Astrophysics
 * Biophysics.

There is now a subscription database version of L-B, called SpringerMaterials. In addition to the L-B tables, this resource also includes the Dortmund Data Bank Software & Separation Technology, Database on Thermophysical Properties and the Linus Pauling Files, Database on Inorganic Solid Phases, and chemical safety data. The English-language L-B Substance/Property Index can be searched for free on the web by exact name or part of a name, CAS-number, molecular formula or the range of molecular weight (e.g., 50-150), and other options. This at least permits searchers to determine what compounds, the data available, and the location of that data within the volume structure, although access to the actual data requires a subscription or to the print volumes.

Reaxys (Beilstein Handbook of Organic Chemistry and Related Databases) If you are looking for a physical property of an organic substance or a two-dimensional depiction of it, the printed Beilstein Handbook of Organic Chemistry or Elsevier's Reaxys database that incorporates Beilstein (as well as a patent database, newly added data, and the inorganic/organometallic handbook, Gmelin's, see below) is an excellent place to look. This large resource has been the most significant data collection in organic chemistry. Beilstein covers the beginning of organic chemistry in the late 18th/early 19th centuries to the present. Earlier volumes are in German, while later ones are in English. The emergence of electronic versions of Beilstein has brought this valuable data to a much broader audience. Although the coverage of the print volumes got considerably behind the present date, the currency of the database is quite good, within a year of the current literature. The printed version is no longer published. With the advent of the far more user-friendly electronic versions, many institutions have retired the print volumes to storage. However, the print set can still be found. A useful guide for using print is available from the University of Buffalo libraries: At the end of 2010, the name Beilstein was retired and the resource is now exclusively branded as and updated within Reaxys and licensed to a few other vendors. There are dozens of physical properties reported in Reaxys, and all values are experimental as reported in the original publication. Today there are more than 300 million scientifically measured pieces of data available in the database. The capability to search for substances having certain properties or a range of numerical values of properties is inherent in the Reaxys database, so it is of particular use in searching for organic materials with a given set of properties. Think of how valuable this might be when combined with the capability to conduct exact structure or substructure searches across the millions of compounds in the database.

Distributed among more than 320,000,000 experimental facts about the compounds are the following types of information in Reaxys:


 * Molecular and structural formula
 * History
 * Formation
 * Preparation
 * Physical properties
 * Chemical reactions
 * Applications
 * Chemical behavior
 * Spectral information
 * Addition compounds and salts
 * Transformation products of unknown structure.
 * Pharmacological data
 * Bioactivity data
 * Quantum chemical data

Gmelin Handbook of Inorganic and Organometallic Chemistry

As noted above, Reaxys also includes a significant portion of the content from Beilstein's "sister" publication, Gmelin's Handbook of Inorganic and Organometallic Chemistry. With the same degree of comprehensiveness as Beilstein, Gmelin supplies the largest single source of information and data on inorganic and organometallic compounds. Much of what was said about Beilstein is true of Gmelin. It was originally published in German with later volumes in English and is no longer published in print. All updates are part of Reaxys.

The arrangement of Gmelin is by element. Information includes:


 * discussions of the element itself
 * its binary compounds with substances numbered lower in the Gmelin system numbers
 * compounds consisting of more than two elements.

For a given substance, Gmelin provides information on the occurrence, methods of preparation, physical properties, and chemical properties.

Specific compound information from the published volumes of the Gmelin Handbuch through 1975 is indexed in ‘’Reaxys’’. Major sections of prose (e.g. histories of the elements), and graphical information (e.g., phase diagrams, x-ray structures), while often referenced, are not part of the Reaxys data structure. Thus, with Gmelin, it is essential to regularly use the print volumes along with the online database.

Beginning in 1976, Gmelin began indexing the 120 (currently about 60) most important journals in inorganic and organometallic chemistry. This has since been somewhat expanded.

Step Four: The Open Literature
It would seem that journal articles would be excellent sources of physical property data, and for standard data that are routinely reported, they are. The problem is that indexing of physical property data contained in journal articles is not always consistently done by the abstracting and indexing services. There are some journals that are specifically designed to publish data. Two of those are the Journal of Physical and Chemical Reference Data (1972-) and the Journal of Chemical and Engineering Data (1956-). These journals can be searched via the publishers’ web sites or using one of the indexes mentioned below.

One technique to locate data in journal articles is to perform a search that includes terms in the abstracts of the articles in a bibliographic database such as the Chemical Abstracts via CAPLUS File on STN or SciFinder, INSPEC or Compendex.

Chemical Abstracts

In addition to indexing information about data in journal articles, the Chemical Abstracts massive substance database (File REGISTRY) has recently been enriched by the addition of experimental data and spectra, mined from the literature by Chemical Abstracts Service or from property databases licensed from other vendors. This data is now attached to the substance records for most chemical substances, as well as many calculated properties derived using programs from ACD. Not only does the File REGISTRY include the usual physical properties that one might expect to find in a large handbook, but also many properties of interest to those in the pharmaceutical industry or to bioscientists in general. Examples include bioconcentration factor, number of freely rotatable bonds, number of hydrogen bond donor or acceptor sites on the molecule, LogP, etc.

Using Scifinder, one popular interface to Chemical Abstracts information, a search can be done in any of the three modes, Research Topic, Substance, or Reaction, using chemical name, molecular formula, CAS Registry Number, or structure. STN and other vendor versions of Chemical Abstracts can be searched according to their protocols. Articles retrieved will contain links to records for all the substances mentioned in the articles. A display of the full substance record will give a complete list of all the experimental and calculated properties.

Other Databases

INSPEC and Compendex can also be useful databases for finding properties. Both contain primarily articles in the physical, engineering, and applied sciences. These can be rich in data. Special search features make it easier to locate such information. For example, INSPEC has classification codes and numerical data indexing that can help a user focus in on properties and even property ranges.

Publisher Websites

Another technique is to search the full text files of the electronic versions of the journals themselves. Most publishers have their own search engines which can be useful, although by using them you limit yourself to the output of a particular publisher. As more and more scientific journals become available in electronic format, this should prove to be an increasingly important approach, especially as programmers, researchers, and vendors find more innovative ways to search across journal titles. Once you find articles of interest, many publishers provide links to other articles references in those papers regardless of where they were published. The practice of putting supporting information, usually data and experimental procedures, in microform has made this information difficult to locate as it has not always been indexed. This supplementary information is now being put online along with the articles. The American Chemical Society (ACS) is an example of a publisher who is now making supplementary information available at their website along with the fulltext of the associated articles.

Google and Google Scholar

In addition to journal articles on the web, there is a lot of producer and distributor information available. Although a Google search can return a lot of irrelevant and/or unreliable information, it is also possible to get good data from catalogs or Material Safety Data Sheets from suppliers such as Sigma-Aldrich. A detailed discussion of a selection of these resources can be found in an article by Ben Wagner. [http://dx.doi.org/10.1300/J122v21n03_03 A. Ben Wagner, (2001). "Finding Physical Properties of Chemicals", Science & Technology Libraries, 21:3-4, 27-45]. There is a revised version that brings the list of sites more up to date.

Keep in mind that you are likely to find different values for physical properties when different sources are consulted. In general, the data from the large organizations that are devoted to data production and analysis (e.g., the US National Institute for Standards and Technology and information analysis centers) have more reliable, critically evaluated data. Whenever possible, seek the largest, most authoritative sources of data, checking the original journal articles when there is suspicion of a transcription error.

Additional Resources:

CIIM Link for further study

Wagner, A. Ben. 2014. “Physical Properties and Spectra,” in Chemical Information for Chemists: A Primer. Currano, Judith & Roth, Dana (Eds.), Cambridge, UK: Royal Society of Chemistry, 146-183.

SIRCh Link for Physical Property Searches

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