Spectra and chemical & physical properties
Before you begin
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.
- Reaxys: Run a Quick Search for your compound name from the home screen. Select "View Results" for the Substances set. Once your compound is found, you'll see an option to select "Spectra" from that compound's entry in the results list.
- 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:
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".
- Check the Group III Crystal and Solid State Physics (see also Group I/Vol 3)
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)
- 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).
- Reaxys: Property information can be found in various ways, including:
- running a Quick Search for a compound name. Select "View Results" for the Substances set. Once your compound is found, you'll see an option to select "Physical Data" from that compound's entry in the results list.
- running a Quick Search for the specific property and your compound name (ex. melting point of _______)
- running a Quick Search for a compound name. Select "View Results" for the Substances set. Once your compound is found, you'll see an option to select "Physical Data" from that compound's entry in the results list.
- 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.