Chemical Information Sources/Physical Property Searches 1

Chemical Information Sources/Physical PropertySearchesIntroduction:

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 librarieshave 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 excellentfree 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 thesefree collections. If that fails, then there are many small data collections commonly available in many libraries in printor as online subscription databases. OPACS 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 thegeneral literature using a database such as Chemical Abstracts, INSPEC, Compendex or Google.If you are feeling intimidated by the idea of diving into a property search, there are some excellent web sites to helpyou get started. One example is ‘’Finding Thermodynamic and Physical Property Data’’ [1] from the University ofTexas Libraries. Unlike the lists of resources other libraries offer, some of which are mentioned below, this one is asummary 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, the federal agency chargedwith developing and applying technology, measurements and standards. In 1963 the National Standard ReferenceData System was established, to be coordinated by the National Bureau of Standards (now NIST). The purpose wasto provide optimum access to critically evaluated and compiled quantitative physical data. The project was dividedinto seven areas, including: Nuclear properties, Atomic and molecular properties, Solid State properties,Thermodynamic and transport properties, Chemical kinetics, Colloid and surface properties, and Mechanicalproperties of materials. The output of the NSRDS consisted of monographs, loose-leaf compliations, and computertapes. Most of the monographs are available online from NIST [2]. NIST offers a long list of free, web-baseddatabases accessible through the NIST gateway [3]. These databases provide easy access to NIST scientific andtechnical data covering a broad range of substances and properties including: solubility, kinetic, spectral, andthermodynamic.NIST Chemistry WebBook [4]

Perhaps the best known of these databases is the Chemistry WebBook which provides easy access to chemical andphysical property data collected by the Standard Reference Data Program and other contributors. A user can searchfor chemical species by formula, chemical name, CAS Registry Number, molecular weight, chemical structure, andother concepts such as proton affinity, and reaction. There are 12 options for the type of data to be displayedincluding Gas and condensed phase thermochemistry data; Phase change data; Reaction thermochemistry data; Gasphase ion energetics data; Ion clustering data; IR, Mass, UV/Vis, Vibrational and electronic spectra data; Constantsof diatomic molecules; and Henry’s Law data. Most data is displayed in tabular form with graphical viewingavailable for some data types. All properties and collection techniques are extensively referenced. A Guide to theNIST Chemistry WebBook [5] by Peter J. Linstrom contains detailed information about search types and datapresentation.Other useful NIST databases include:

Chemical Information Sources/Physical Property Searches 2

• Ceramics WebBook [6]

• NIST Chemical Kinetics Database [7]

• CKMech (Chemical Kinetic Mechanisms) [8]

• CODATA Fundamental Physical Constants [9]

• Hydrocarbon Spectral Database [10]

• High Temperature Superconducting Materials Database [11]

• Ionic Liquids Database (IL Thermo) [12]

• NIST JANAF Thermochemical Tables [13]

• IUPAC-NIST Solubility Database [14]

• NDRL/NIST Solution Kinetics Database on the Web [15]

Free Knovel Databases

Knovel offers a large collection of handbooks, treatises, monographs, and databases integrating technicalinformation with analytical and search tools. Most of these are subscription-based, however, there are some key onesthat are available free to academic institutions.International Critical Tables of Numerical Data, Physics, Chemistry and Technology [16] (1st Electronic Edition)This classic and well-known reference was originally published from 1926 - 1930 in 7 volumes for the NationalResearch Council. It contains an enormous amount of critical data on inorganic and organic compounds, and puresubstances. Featuring physical, thermodynamic, mechanical, and other key properties, it is a major reference sourceused by those involved in chemistry, physics, and engineering.In 2003, Knovel undertook the conversion of this publication into full-text searchable electronic format that makesdata easily accessible. 7 most important tables were made interactive for increased searchability anduser-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 [17] 2d editionKCT features tables of physical properties for commonly used chemical compounds. The original edition included6,000 compounds, expanded to more than 13,000 in the second edition. Each table is fully interactive and searchableby keyword and numeric property value. The thermodynamic tables feature an Equation Plotter that graphicallyrepresents 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. Thephysical property tables alone include over 21,000 inorganic and organic compounds, and pure substances. Thesolvent property tables have data for 385 common solvents, and the thermodynamic property tables have data forover 15,000 compounds. Additionally, several tables make use of the interactive Equation Plotter to plotthermodynamic properties as a function of temperature.Source of the Data: This information was collected from publicly available Internet sources and fromnon-copyrighted publications. Knovel's internal scientific staff reviewed the data. If there were differences between

Chemical Information Sources/Physical Property Searches 3

values for the same compound and/or the same property, the values were either averaged or a range was created.Smithsonian Physical Tables [18] 9th Revised EditionOriginally published by the Smithsonian Institution Press in 1954, this classic reference source comprises 901 tablesof common physical and chemical data. The information provided is broad in scope. It is of general interest toscientists and engineers, and of particular interest to those involved with physics in its larger sense. In 2003, Knovelundertook the conversion of this publication into full-text searchable electronic format that makes data easilyaccessible.Other Databases

MatWeb [19]

MatWeb is a searchable database of properties of more than 86,000 materials. There are several online toolsavailable including Unit of Measure Converter, Weight & Moment of Inertia Calculator, and a Metal and PlasticHardness 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 propertiesfrom a long list in pull-down menus or to choose a alloy category and then up to three material compositions frompull-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 alsosearch by trade name and manufacturer.The result of all search is a page giving a variety of information including physical, mechanical, electrical, thermaland processing properties, material notes and a list of vendors. The amount of data available depends on what wassupplied by the distributor/manufacturer.ChemSpider [20]

ChemSpider is a free chemical database, sponsored by the Royal Society of Chemistry. It has access to more than 26million structures and can be searched by name or structure to find properties, spectra, suppliers, and literaturereferences 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 [21]

ChemIDplus, from the National Library of Medicine, is a free database of 350000 chemical compounds. Recordsconsist 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 thefree resources not provide the needed information. Many have print equivalents.CRC Handbook of Chemistry and Physics [22]

The old standby CRC Handbook is still available in print, but now also as a CDROM and on the web. In addition tothe familiar table of contents or index, the online version can be searched using a basic keyword search or theStructure/Property search. Data can be displayed as static pdfs or in interactive tables which can be sorted, printedand/or exported. Search help is easily accessed from the table of contents window. The online version contains tablesfrom only the most current edition although there are links to discontinued tables from earlier editions.CHEMnetBASE [23]

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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 descriptiveand numerical data on chemical, physical and biological properties compounds; systematic and common names ofcompounds; literature references; structure diagrams and their associated connection tables. Particularly significantfeatures of the ‘’Dictionary of Organic Compounds’’ are the structural depictions of the substances and properties ofderivatives, as well as references to the original literature for synthesis, spectra, etc. of the compound. These are nowavailable online from the CRC CHEMnetBase. All of the dictionaries are available in a single database, theCombined 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 ofsimple 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 compoundsrepresentative of all important structural types (in the case of ligands with organic substituents, typically the parentmember of each series, where known, together with a selection of homologues); important biochemicals andminerals; 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 volumetricand calorimetric, surface and solubility, transport, mechanical, electrical, optical and stability.

Merck IndexThe print Merck Index, now the 14th edition, is still available in many libraries and labs. Online versions areavailable from database vendors like Dialog, aggregators like Knovel, and other companies like CambridgeSoft.Although the focus of Merck is pharmaceutical in nature, other 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

Chemical Information Sources/Physical Property Searches 5

The online versions can be searched by name, CAS Registry Number, Molecular formula and weight and well as byother features.The Knovel and Cambridgesoft versions are also searchable by structure.Knovel [24]

Knovel is a web-based application integrating technical information with analytical and search tools. Knovel’s threekey elements – validated content, optimized search, and data analysis tools – enable researchers to not only easilyfind relevant data, but also analyze, document and incorporate it into their everyday work. The resource is asearchable database of more than 2500 handbooks and reference sources in science and engineering in 26 subjectareas. Although engineering is a major focus of Knovel, also included are: Biochemistry, Biology, andBiotechnology; Chemistry and Chemical Engineering; Food Science; Nanotechnology; Pharmaceuticals, Cosmetics,and Toiletries; and Textiles. Resources are drawn from 45 publishing partners and leading societies. . Knovel'sunique approach offers many advantages, including these features:•• Comprehensiveness - 1200 reference titles, 45 publishing partners and relationships with the leading societies•• Unique search capabilities - quick access to relevant and reliable technical content•• Interactive tools - interactive graphs, tables and equations offer your unique teaching and learning opportunitiesPerry's Chemical Engineers Handbook was one of many tools available from Knovel. It covers thousands of facts,figures, formulas, tables, graphs, and calculations for chemistry and physics. Exact values or ranges of values ofphysical properties can be used as search keys, in addition to names of substances or physical properties. Also foundon Knovel were the Lange's Handbook of Chemistry and the Chemical Properties Handbook. Unfortunately, in 2011,the publisher of these 3 important works, ended its partnership with Knovel and academic customers. Over 170McGraw Hill handbooks were withdrawn from Knovel and access was transferred to Access Engineering,McGraw-Hill’s own platform.Nevertheless, 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 IndexSubscribers can choose all title, a selection of the subject areas, or individual titles so not all subscribing institutionswill have access to all the same resources.Print Handbooks and TreatisesIn addition to the few print resources mentioned above in conjunction with online versions, there are many othersingle and multivolume handbooks and treatises. These can be located by a search of a library OPAC by title or by asubject search for the desired property plus a subheading such as Tables or Handbooks. There are also a number ofproperty guides that have been prepared by university libraries. Some representative ones include:• Arizona State University Index to Physical, Chemical, and Other Property Data [25]

• University at Buffalo Materials Properties Locator Database [26]

• University of Texas Thermodex [27]

• Vanderbilt University Finding Chemical & Physical Properties [28]

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Step Three: Large Data Collections

There are three major reference collection of historical importance that are still around in libraries today as well as inonline versions. All three are German in origin, which has made the print versions often difficult and frustrating touse, though all three are full of a vast amount of reliable data. The online versions are very expensive and may not beeasily available.Landolt-BornsteinLandolt-Börnstein (L-B for short) is the largest printed compilation of numerical data in existence today, with over400 volumes. It covers many areas of interest to chemists, but the fact that the earlier volumes were in German haslimited its use in the US. There are now English-language subject and chemical substance indexes that assist inlocating tables of interest in the many volumes of the set. Despite the appearance of a CD-ROM version of theindexes starting in 1996 (including an Index of Organic Compounds), the printed L-B is still a difficult set to use.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 database version of L-B, called ‘’Springer Materials’’. In addition to the L-B tables, this resource alsoincludes the Dortmund Data Bank Software & Separation Technology, Database on Thermophysical Properties andthe Linus Pauling Files, Database on Inorganic Solid PhaseS, and chemical safety data. The L-B Substance/PropertyIndex can be searched for free on the web by exact name or part of a name, CAS-number, molecular formula or therange of molecular weight (e.g., 50-150), and other options.Beilstein Handbook of Organic Chemistry and Related Databases If you are looking for a physical property of anorganic substance or a two-dimensional depiction of it, the printed Beilstein Handbook of Organic Chemistry or theReaxys [29] database that incorporates Beilstein is an excellent place to look. This large resource has been the mostsignificant data collection in organic chemistry. Beilstein covers the beginning of organic chemistry in the late18th/early 19th centuries to the present. The emergence of electronic versions of Beilstein has brought this valuabledata to a much broader audience. Although the coverage of the print volumes got considerably behind the presentdate, the currency of the database is quite good, within a year of the current literature. The printed version is nolonger published. With the advent of the far more user-friendly electronic versions, many institutions have retired theprint volumes to storage. However, the print set can still be found. A useful guide for using print [30] is availablefrom the University of Buffalo libraries: At the end of 2010, the name Beilstein was retired and the resource is nowexclusively issued as Reaxys by a number of different vendors. There are dozens of physical properties reported inReaxys, and all values are experimental as reported in the original publication. Today there are more than 300million scientifically measured pieces of data available in the database. The capability to search for substanceshaving certain properties or a range of numerical values of properties is inherent in the Reaxys database, so it is ofparticular use in searching for organic materials with a given set of properties. Think of how valuable this might bewhen combined with the capability to conduct exact structure or substructure searches across the millions ofcompounds in the database.Distributed among more than 320,000,000 experimental facts about the compounds are the following types ofinformation in Reaxys:•• Molecular and structural formula•• History

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•• 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 dataThe Gmelin Database and the Gmelin Handbook of Inorganic and Organometallic ChemistryBeilstein did not routinely cover organometallic compounds. Those are the purview of its sister publication, the‘’Gmelin Handbook of Inorganic and Organometallic Chemistry’’. With the same degree of comprehensiveness asBeilstein, Gmelin supplies the largest single source of information and data on inorganic and organometalliccompounds. 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.Gmelin is available with Beilstein on the Web as ‘’Reaxys’’. Specific compound information from the publishedvolumes of the Gmelin Handbuch through 1975 is indexed in ‘’Reaxys’’. Major sections of prose (e.g. histories of theelements), and graphical information (e.g., phase diagrams, x-ray structures), while often referenced, are not part ofthe Reaxys data structure. Thus, with Gmelin, it is essential to regularly use the print volumes along with the onlinedatabase.Beginning in 1976, Gmelin began indexing the 120 (currently about 60) most important journals in inorganic andorganometallic chemistry. Just as Beilstein has a wealth of data on organic substances, the Gmelin database containsmuch useful data on inorganic and organometallic substances.

Step Four: The Open Literature

It would seem that journal articles would be excellent sources of physical property data, and for standard data thatare routinely reported, they are. The problem is that indexing of physical property data contained in journal articles isnot always consistently done by the abstracting and indexing services. There are some journals that are specificallydesigned to publish data. Two of those are the Journal of Physical and Chemical Reference Data(1972-) and theJournal of Chemical and Engineering Data (1956-). These journals can be searched via the publishers’ web sites orusing 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 thearticles in a bibliographic database such as the Chemical Abstracts CA File on STN or SciFinder, INSPEC orCompendex.Chemical AbstractsIn addition to providing access to the data in journal articles, online CA has recently been enriched by the addition ofexperimental data, collected either by Chemical Abstracts Service or other organizations for most chemicalsubstances, as well as many calculated properties derived using programs from ACD. Not only does the Registry File

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include the usual physical properties that one might expect to find in a large handbook, but also many properties ofinterest to those in the pharmaceutical industry or to bioscientists in general. Examples include bioconcentrationfactor, number of freely rotatable bonds, number of hydrogen bond donor or acceptor sites on the molecule, LogP,etc.Using Scifinder, one popular interface to CA, a search can be done in any of the three modes, Research Topic,Substance, or Reaction, using chemical name, molecular folmula, CAS Registry Number, or structure. STN andother vendor versions of Chemical Abstracts can be searched according to their protocols. Articles retrieved willcontain links to records for all the substances mentioned in the articles. A display of the full substance record willgive a complete list of all the experimental and calculated properties.Other DatabasesINSPEC and Compendex can also be useful databases for finding properties. Both contain primarily articles in thephysical, engineering, and applied sciences. These can be rich in data. Special search features make it easier to locatesuch information. For example, INSPEC has classification codes and numerical data indexing that can help a userfocus in on properties and even property ranges.Publisher WebsitesAnother technique is to search the full text files of the electronic versions of the journals themselves. Most publishershave their own search engines which can be useful, although by using them you limit yourself to the output of aparticular publisher. As more and more scientific journals become available in electronic format, this should prove tobe an increasingly important approach, especially as programmers, researchers, and vendors find more innovativeways to search across journal titles. Once you find articles of interest, many publishers provide links to other articlesreferences 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 notalways been indexed. This supplementary information is now being put online along with the articles. ACS is anexample of a publisher who is now making supplementary information available at their website along with thefulltext of the associated articles.Google and Google ScholarIn addition to journal articles on the web, there is a lot of producer and distributor information available. Although aGoogle search can return a lot of irrelevant and/or unreliable information, it is also possible to get good data fromcatalogs or Material Safety Data Sheets from suppliers such as Sigma-Aldrich. A detailed discussion of a selection ofthese resources can be found in an article by Ben Wagner. A. Ben Wagner BA, MLIS (2001): Finding PhysicalProperties of Chemicals, Science & Technology Libraries, 21:3-4, 27-45 [31]. There is a revised version [32] thatbrings the list of sites 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 USNational Institute for Standards and Technology and information analysis centers) have more reliable, criticallyevaluated data. Whenever possible, seek the largest, most authoritative sources of data, checking the original journalarticles when there is suspicion of a transcription error.CIIM Link for further studySIRCh Link for Physical Property SearchesProblem Set on this topic [33]

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References[1] http:/ / www. lib. utexas. edu/ chem/ info/ thermo-bg. html[2] http:/ / www. nist. gov/ srd/ nsrds. cfm[3] http:/ / srdata. nist. gov/ gateway/ gateway?dblist=0[4] http:/ / webbook. nist. gov/ chemistry/[5] http:/ / webbook. nist. gov/ chemistry/ guide[6] http:/ / www. nist. gov/ mml/ ceramics/ webbook. cfm[7] http:/ / kinetics. nist. gov/ kinetics/[8] http:/ / kinetics. nist. gov/ CKMec[9] http:/ / physics. nist. gov/ cuu/ Constants/ index. html[10] http:/ / www. nist. gov/ pml/ data/ msd-hydro/ index. cfm[11] http:/ / www. ceramics. nist. gov/ srd/ hts/ htsquery. htmhttp:/ / www. ceramics. nist. gov/ srd/ hts/ htsquery. htm[12] http:/ / ilthermo. boulder. nist. gov/ ILThermo/ mainmenu. uix[13] http:/ / kinetics. nist. gov/ janaf/[14] http:/ / srdata. nist. gov/ solubility/[15] http:/ / kinetics. nist. gov/ solution/[16] http:/ / www. knovel. com/ web/ portal/ browse/ display?_EXT_KNOVEL_DISPLAY_bookid=735[17] http:/ / www. knovel. com/ web/ portal/ browse/ display?_EXT_KNOVEL_DISPLAY_bookid=761[18] http:/ / www. knovel. com/ web/ portal/ browse/ display?_EXT_KNOVEL_DISPLAY_bookid=736[19] http:/ / www. matweb. com/[20] http:/ / www. chemspider. com/[21] http:/ / chem. sis. nlm. nih. gov/ chemidplus/[22] http:/ / www. hbcpnetbase. com/[23] http:/ / www. chemnetbase. com/[24] http:/ / www. knovel. com/ web/ portal/ main[25] http:/ / www. asu. edu/ lib/ noble/ chem/ property. htm[26] http:/ / libweb. lib. buffalo. edu/ searchSelMaterials. html[27] http:/ / thermodex. lib. utexas. edu[28] http:/ / www. library. vanderbilt. edu/ science/ chem/ property. html[29] http:/ / www. reaxys. com[30] http:/ / library. buffalo. edu/ asl/ guides/ beilstein_print. html[31] http:/ / dx. doi. org/ 10. 1300/ J122v21n03_03[32] http:/ / www. acsu. buffalo. edu/ ~abwagner/ PhysProp-STL-ArticleRevised. pdf[33] http:/ / www. indiana. edu/ ~cheminfo/ C471/ 471ps6. html

Article Sources and Contributors 10

Article Sources and ContributorsChemical Information Sources/Physical Property Searches  Source: http://en.wikibooks.org/w/index.php?oldid=2223678  Contributors: Adrignola, Gary Dorman Wiggins, Krporter, 1anonymous edits

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