Spectra and chemical & physical properties

It is best to look for information about your compound using the CAS Registry Number.

• SciFinder: Search this database in two ways:
  • by Exploring Substances (select "Substance Identifier from the left hand menu). Once your compound is found, click on "Substance Detail" and look for Spectra under the Experimental Properties section.
  • by Exploring Substances (select "Substance Identifier from the left hand menu). Once your compound is found, click on the "# References" link under the substance structure and specify that you want references dealing with "spectral properties".
• SDBS: Integrated Spectral Data Base System for organic compounds provided freely by the National Institute of Materials and Chemical Research (Japan). This database includes a variety of spectra.
• ChemSpider: Provides spectra as well as basic physical data (structure, real and predicted properties, synonyms, etc.) and links to external webpages with more property information.
• NIST Chemistry Web Book: Includes IR and UV/Vis spectra, and more. Searchable by CAS-RN, name, formula, and others. Mostly organic compounds, with some inorganics. Compiled and distributed by the National Institute of Standards and Technology.
• Sigma-Aldrich: Database catalogue from a commercial supplier of chemicals. Check substances carefully, specific products can vary depending on concentration in solution. Provides data and literature sources for other data.
• nmrdb.org: Allows you to predict an NMR spectra by drawing a chemical structure.

NOTE:See also the guide to print Sources In Spectra.

These free websites can calculate the isotopic distributions of compounds:

• ChemCalc
• Sheffield ChemPuter Isotope Patterns calculator

Print sources, such as books, are really useful for finding property or synthesis information on a compound.

• Dictionary of Organic Compounds (online version): Try this first. The entries will often include references to synthesis citations, alongside structure and physical property information. Use the CAS-RN index to see if your compound is in the Dictionary.
• Dictionary of Inorganic Compounds: Entries include structure and physical property information.
• CRC Handbook of Chemistry and Physics (online version and online version how-to video): Contains a lot of information, including Physical Constants of Organic Compounds, and conversion tables. It also has definitions and nomenclature information.
• Merck Index: An Encyclopedia of Chemicals, Drugs and Biologicals (online version): Provides data and related references for compounds having pharmacological properties. The Merck Index gives a good overview for each compound, some property data, and medical as well as non-medical uses of the compound.

Note: Check the Handbooks - Major Sources of Chemical Data section in the Sources In Chemistry & Biochemistry and Sources In Organic Chemistry.

Print Sources

• Landolt-Bornstein is our best print resource for finding crystal structures.
  • Check the Group III Crystal and Solid State Physics (see also Group I/Vol 3)
    
  • Refer to Group III, Band 7, teil h (part h), the Comprehensive Index for the volumes "Structural Data of Inorganic Compounds".

Note: The publisher has provided free access to the tables of contents and abstracts of Landolt-Bornstein but Concordia does not have access to the full text.

Databases (free)

• Bilbao Crystal Structure Database
• Crystals Primer - Oxford University
• Crystallography.net

• SciFinder: Property information can be found in three ways:
  • by Exploring References by Research Topic and searching for a compound and a specific property information needed;
  • by Exploring a Substance, and clicking on its CAS-RN number once its record has been found. Look for the heading Experimental Properties;
  • by Exploring a Substance, and clicking on the "Reference" link. Specify that you want references dealing with properties.
• CHEMnetBASE: Database of 11 core, authoritative chemistry handbooks that include property information.  CHEMnetBASE allows users to search across multiple titles at once.
• ChEMBL: Database of bioactive drug-like small molecules, containing 2-D structures, calculated properties (e.g. logP, Molecular Weight, Lipinski Parameters, etc.) and abstracted bioactivities (e.g. binding constants, pharmacology and ADMET data).
• ChemIDplus: The National Library of Medicine's structure and nomenclature authority files. Includes CAS-RNs.
• ChemSpider: Provides basic physical data (structure, real and predicted properties, synonyms, etc.) and links to external webpages with more property information.
• Dictionary of Substances and their Effects: Contains data for over 4,100 chemicals, including physical properties, toxicity, environmental fate, etc. Earlier edition also available in print.
• DrugBank: Bioinformatics and cheminformatics resource containing nearly 4800 drug entries. Each DrugCard entry contains more than 100 data fields with half of the information being devoted to drug/chemical data and the other half devoted to drug target or protein data.
• Knovel Critical Tables: Contains tables with physical properties of over 21,000 inorganic and organic compounds, tables with properties for 385 common solvents, and thermodynamic property tables for over 15,000 compounds.
• International Critical Tables: Online book with data on inorganic and organic compounds, and pure substances. Featuring physical, thermodynamic, mechanical, and other properties.
• NIST Chemistry Web Book: Includes thermochemical data, reaction thermochemistry, IR and UV/Vis spectra, and more for over 70,000 compounds. Searchable by CAS-RN, name, formula, and others. Mostly organic compounds, with some inorganics. Compiled and distributed by the National Institute of Standards and Technology and available free online.
• PhysProp Database: Retrieves basic data for individual compounds but you must determine the CAS-RN beforehand. Free resource.
• PubChem: Provides information on the biological activities of small molecules.  It's also possible to search by chemical structure.
• Sigma-Aldrich: Database catalogue from a commercial supplier of chemicals. Check substances carefully, specific products can vary depending on concentration in solution. Provides data and literature sources for other data.
• MatWeb: Searchable database of material properties. Includes data sheets of thermoplastic and thermoset polymers, semiconductors, fibers, and other engineering materials.

Find many more free chemistry databases on this webpage.