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|
|133 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.|
|Reaxys||29 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.
|Combined Chemical Dictionary||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, all listed on their help page.|
|CRC Handbook of Chemistry & Physics||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.|
|Knovel (Currently unavailable on some campus computers, as well as wifi and VPN.)||
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.
|None.||Use the Data Search. Enter your compound, then drop & drag from the available properties on the right to find the sources for your data.|
|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.|