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Find Physical Properties
Physical Reference Data (NIST)
Collection of physical data from the NIST such as atomic properties, atomic/molecular spectroscopic data, condensed matter physics data, and physical constants.
Polymer Data Handbook
Useful guide, now online. Has Tg, Tm, molar mass, some NMR and IR shifts, crystallographic data, and more. Organized by polymer class.
ThermoLit (NIST Literature Report Builder)
Gives "thermodynamic and transport properties of molecular organic compounds for chemical systems of three components or less." Generates a PDF NIST Literature Report.
An online search index for "selected thermodynamic and physical property resources" developed by the University of Texas.
Perry's Chemical Engineers Handbook, 8th Edition (Ebook)
Physical and chemical data, unit conversion, topic reviews, and equations for chemical engineers.
International Critical Tables (Knovel)
Many properties are listed by chemical number, which are found in the linked tables.
PubChem contains information about the biological activity of small molecules (i.e. drugs).
Find Spectral Data
Spectral Database for Organic Compounds (SDBS)
Contains MS (electron impact), FT-IR, 1H NMR, 13C NMR, Raman, and ESR spectral data. Over 34,000 compounds total. Maintained by the Japanese National Institute of Advanced Industrial Science and Technology (AIST). FAQ is
NIST Chemistry Webbook
Public database with IR, THz IR, Mass Spec, and UV/Vis spectral data. Searchable by formula, name, CAS number, molecular weight, IUPAC ID, or structure.
NIST X-ray Photoelectron Spectroscopy Database
XPS data compiled by the NIST containing "over 22,000 line positions, chemical shifts, doublet splittings, and energy separations of photoelectron and Auger-electron lines." Introduction is
This is a free database of spectra including NMR, IR, Raman, UV-Vis, and mass spectra. However, you have to create a free SpectraBase account to access results.
Polymer Science Learning Center Spectral Database
Search by name only, mostly 13C NMR data. A collection of polymer spectra made available by the University of Wisconsin - Stevens Point.