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Spectra and chemical & physical properties

Before you begin

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


Spectra
  • SciFinder (Chemical Abstracts): 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.


Isotopic ratios

These free websites can calculate the isotopic distributions of compounds:

This website offers free software which, once downloaded, can calculate isotopic distributions of compounds:

  • Kombyonyx Isotope calculator

Property information - Books

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

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


Property information - Crystal structures
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)

Property information - databases and websites
  • 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.
  • 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 and links to information in related TOXNET databases - all for free. On the results page, choose 'Physical Properties' under 'Basic Information' (in the left hand menu).
  • 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. Also available in print. Note: you can search this from home with your library PIN.
  • 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.
  • MSDS plus CHEMINFO: Search both databases together for Material Safety Data Sheets with chemical and physical properties, and health and safety information on chemicals with citations to relevant articles.
  • 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.
  • SOLV-DB: Database with properties for commercially important solvents. You can search by solvent name or by property.

Find many more free chemistry databases here.

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