Data Compilations and Collections
Many compilations of chemical and physical properties for chemical substances are in existence. Some recommended online resources are list below.
- CRC Handbook of Chemistry and PhysicsIncludes a table (Section 3) with summary of data about common organic compounds
- PubChemPubChem is the world's largest collection of freely accessible chemical information. Search chemicals by name, molecular formula, structure, and other identifiers. Find chemical and physical properties, biological activities, safety and toxicity information, patents, literature citations and more.
- ChemSpiderChemSpider is a free chemical structure database providing fast text and structure search access to over 35 million structures from hundreds of data sources.
- Reaxys This link opens in a new windowPhysical and chemical properties for millions of organic, inorganic and organometallic substances
- SpringerMaterials: The Landolt-Bornstein Database This link opens in a new window
- NIST Chemistry WebBook.Provided by the National Institute of Standards and Technology, Washington, D.C..
Provides thermochemical, thermophysical, and ion energetics data compiled by NIST under the Standard Reference Data Program. - ThermoLitSelect system type, search for simple molecules and then select the property to get a report on the substance
- NIST Data GatewayAccess a variety of critically evaluated data on compounds, including spectral, chemical and physical properties
- Sigma-Aldrich chemical products websiteCompany name is now Millipore Sigma but they still offer free access to melting point, boiling point, and spectral information for most common, commercially available chemical substances
Data on Organic Compounds
- Handbook of Organic Chemistry.Call Number: QD251.2.D430Includes descriptive properties for 4000 organic compounds. Entries on organic compounds include name, structural formula, formula weight, Beilstein reference, and properties. Includes sections on physical properties, thermodynamic properties and properties of atoms, radicals, and bonds.
- Atlas of Spectral Data and Physical Constants for Organic CompoundsCall Number: QD257.7.G76 1975In addition to spectral data, includes physical data for about 21,000 organic compounds. Name/synonym index and structural formula section are keyed to the compound table.
- Handbook of Vapor PressureCall Number: QD257.7.Y390Tables and graphs for vapor pressure of organic compounds C1 to C23 and inorganic compounds and elements
- Physico-chemical Constants of Pure Organic Compounds.Call Number: QD291.T58Collection of physical data organized by compound. Data includes vapor pressure, viscosity, density, specific heat, etc.
- Melting Point Tables of Organic CompoundsCall Number: QD518.U88Provides data for over 7000 compounds, arranged by increasing melting point temperatures. While not used much today for research purposes, this work is still valuable as a teaching tool.
Online Spectra Resources
Web-Based Spectra Resources available to University of Chicago users
Spectral Information in Chemistry Databases (restricted to UChicago)
- SciFinder- References and/or spectra of NMR, IR, Raman, MS, UV/VIS in the "Experimental Properties" of the CAS Registry record for substances (requires individual user registration)
- Reaxys - References to literature reports of NMR, IR, MS, Raman, UV/VIS and other spectral data included in the compound record (also referred to as "Beilstein")
Other "Free" Spectral Data Collections
- NIST Chemistry WebBook
- Sigma-Aldrich "Catalog"
Click on catalog number to see the full record; spectra links in "Safety & Documentation" tab; NMR, IR, Raman and MS may be available - NMRShiftDB
Contains about 25,000 13C, 1H and other nuclei NMR open source spectra of organic compounds - Mineral Spectroscopy Server (Caltech)
Includes optical, IR, and Raman spectra of rocks and minerals (inorganic)
About Spectra
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