All of the key databases for searching spectra and property data for Chem 143C. On the other pages you'll find more spectroscopy ebooks, safety resources, and information about ChemDraw.
| Database | Property Data Coverage | Spectra | Notes |
|---|---|---|---|
| 156 million substances, most with at least some property data. Available in the CAS Registry record (search by substance identifier), under "Experimental Properties." You'll either get the actual values or a note to "see full text" to go to the article where you'll find the data. | 1.4 million spectra for over 983K compounds. Under "See spectrum" in the registry record, you'll get a link to bring up an actual spectrum (print or save as image), or a "see full text" note to go to the article. | About 40 property data fields in the Registry. Can also try research topic searching for properties, or use the property search, save the results of search (e.g. density and melting point), then combine the saved searches to include the substances that match both criteria. | |
| Reaxys | 32 million substances, all with at least some property data. In the substance record, click "Physical Data" to open up the list. Then click on the property to get a list of values, conditions if available, and associated journal references. More than 500 property data fields, vs. the 40 in SciFinder. | In the substance record, click on Spectra to see the list. You won't get the actual spectrum, but rather a description (spectrum, chemical shifts, bands) with conditions and the associated journal article where you'll find what's being described. |
Naming can be a bit imprecise, so double check that you are looking at the correct compound. A robust Query Builder if you want to search for compounds matching your found property values. |
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CHEMnetBASE
Combined search platform for the 3 CRC databases listed below) |
In the search results, check to see if yor chemical is in Combined Chemical Dictionary, Properties of Organic Compounds, or Handbook of Chemistry and Physics. See below for more about available property data. | Spectra literature references may be in Combined Chemical Dictionary. Spectral peaks and references are available in Properties of Organic Compounds. | |
| Combined Chemical Dictionary (CRC) | Property data on over 500K substances, including those covered in Dictionary of Organic Compounds. Includes core properties and some derivatives | Spectra references in the literature section at the end of the record. Just a journal reference with ir, cmr, pmr, etc at the end. | |
| Properties of Organic Compounds | 29K organic compounds. More detailed data than in CCD, including solubility. | Peaks for IR, H-NMR, C-NMR, MS, UV, with references to spectral collection or handbook where available. Can search on peaks. | Database uses a lot of abbreviations (reference tags), most listed on their help page. The solubility abbreviations can be found on this page in the CRC Handbook of Chemistry and Physics. |
| CRC Handbook of Chemistry & Physics (CRC) | Basic property data for thousands of compounds. | Tables: MS peaks of common organic liquids, H-NMR absorption of major chemical families, C-NMR absorptions of major functional groups. | Use the flask icon in the upper right to run a substance/CAS-RN search. Indexes available. |
| Merck Index | 11,500 significant compounds, with basic property data. | None. | |
| SDBS (Spectral Database for Organic Compounds) | Little property data. | Spectra for over 34K organic compounds, including MS (25K), H-NMR (16K), C-NMR (14K), and FT-IR (54K). Images can be saved or copied. Can search on peaks and shifts. | Records will link out to derivatives indexed in SDBS. |
| NIST Chemistry Webbook | Heavy on thermochemical data. Gas chromatography data for 27K compounds. | 33K mass spectra and 16K IR spectra. Will appear in the record under "other data available." Can print or save image, or download as .jdx file. | Free database. |
| PubChem | Property database for small molecules. | 300K substances have spectral information, including IR, H-NMR, and C-NMR. Data comes from several sources, including NIST/EPA/NIH Mass Spectral Library and Bio-Rad's SpectraBase. | Free database, available through National Library of Medicine. |
| SpectraBase (Bio-Rad) | Little property data. | Free spectra repository, with hundreds of thousands of spectra. C-NMR, H-NMR, IR, Raman, Mass, UV-Vis. Data may also appear in PubChem. | You can view the full spectra in SpectraBase, but free registration required (also some ads). |
| Knovel |
Extensive collection of property data for compounds, extracted from a variety of handbooks and databases. Much of the data available in interactive tables and graphs for exporting. Includes several where the data has been evaluated or reviewed, like DIPPR and Knovel Critical Tables. Recently added: NIST database of nearly 27,000 pure compounds. |
None. | Start with the Property Search tab. Use Materials Property Search to find the data extracted from the databases and handbooks in Knovel. Use the Chemical Materials Search to access the NIST pure compounds database |
