Database topics
Chemistry and Chemical Engineering
This searchable database provides authoriative, complete, and detailed listings of atomic weights and isotopic compositions of elements. The atomic weights are available for elements 1 through 118 and isotopic compositions or abundances are given when appropriate.
Database topics
Chemistry and Chemical Engineering; Biology
The Biological Macromolecule Crystallization Database (BMCD) contains molecule, crystal and crystallization data for macromolecules for which diffraction quality crystals have been obtained. These include proteins and nucleic acids, various complexes, and viruses. The BMCD has been available as NIST Standard Reference Database 21 since 1989, one of the earliest Standard Reference Databases at NIST. The current release includes 43,406 crystal entries, up from 14,372 in the previous release. The new data have been extracted from PDB REMARK 280 records. The data have been converted into scientific format (from aggregate text string to individual, numeric data) with error checking and standardization of chemical names. New search features include automatic synonym searches, numeric range searches for macromolecular concentration, pH, temperature, resolution, and year of publication, and combined searches over multiple fields

3. ICSD [2008 - ]

Database topics
Chemistry and Chemical Engineering; Physics and Astronomy
ICSD is the world’s largest database for fully identified inorganic crystal structures. It is produced by FIZ Karlsruhe and currently contains about 185,000 crystal structures. Updates are made twice a year (in spring and in fall) with data taken from scientific journals and other sources. About 6,000 structures are added to ICSD each year. The oldest records date back to the year 1913.
Database topics
Chemistry and Chemical Engineering
These solubilities are compiled from 18 volumes of the International Union for Pure and Applied Chemistry(IUPAC)-NIST Solubility Data Series. The database includes liquid-liquid, solid-liquid, and gas-liquid systems. Typical solvents and solutes include water, seawater, heavy water, inorganic compounds, and a variety of organic compounds such as hydrocarbons, halogenated hydrocarbons, alcohols, acids, esters and nitrogen compounds. There are over 67,500 solubility measurements and over 1800 references.
Database topics
Chemistry and Chemical Engineering
  • Neutral thermochemical data / compiled by H.Y. Afeefy, J.F. Liebman, S.E. Stein
  • Condensed phase heat capacity data / compiled by E.S. Domalski, E.D. Hearing
  • Ionization energetics (IE, AE) data / compiled by S.G. Lias, et al.
  • Ionization energy data / evaluated by S.G. Lias
  • Negative ion energetics data / compiled by J.E. Bartmess
  • Proton affinity data / compiled and evaluated by E.P. Hunter, S.G. Lias
  • Vibrational and electronic energy level data / compiled by M.E. Jacox
  • Vibrational frequency data / compiled by T. Shimanouchi
  • Constants of diatomic molecules / compiled by K.P. Huber, G. Herzberg
  • Organometallic thermochemical data / compiled by J. A. Martinho Simões
  • Heat of sublimation data / compiled by J.S. Chickos
  • Boiling point data / compiled by R.L. Brown, S.E. Stein
  • Henry's law constants / compiled by R. Sander
  • Thermophysical properties of fluid systems / by E.W. Lemmon, M.O. McLinden, D.G. Friend
  • UV/visible spectra / compiled by V. Talrose, E.B. Stern, A.A. Goncharova, N.A. Messineva, N.V. Trusova, M.V. Efimkina
  • Names, structures, mass and IR spectra data / compiled by NIST Mass Spectrometry Data Center, S.E. Stein.
Provides thermochemical, thermophysical, and ion energetics data compiled by NIST under the Standard Reference Data Program.
Database topics
Physical extent
electronic text : HTML file.
"The NIST Chemistry WebBook contains thermochemical data for over 7000 organic and small inorganic compounds, reaction thermochemistry data for over 8000 reactions, IR spectra for over 16,000 compounds, mass spectra for over 15,000 compounds, UV/Vis spectra for over 1600 compounds, electronic and vibrational spectra for over 4500 compounds, constants of diatomic molecules (spectroscopic data) for over 600 compounds, ion energetics data for over 16,000 compounds and thermophysical property data for 34 fluids. There are numerous ways to search for data on specific compounds including name, chemical formula, CAS registry number, molecular weight, chemical structure, or selected ion energetics and spectral properties. The NIST Chemistry WebBook is a comprehensive source for chemical and physical property data for chemical compounds."--"Best Free Reference Web Sites 2004." RUSA Quarterly, Fall 2004; reviewed 3/25/2004.
Database topics
Physics and Astronomy; Chemistry and Chemical Engineering; Engineering; General and Reference Works; Science (General)
The NIST Data Gateway provides easy access to NIST scientific and technical data. These data cover a broad range of substances and properties from many different scientific disciplines. The Gateway includes links to selected free online NIST databases as well as to information on NIST databases available for purchase. Another feature of the Gateway is a search for articles published in the Journal of Physical and Chemical Reference Data (JPCRD). Disciplines Covered by NIST Databases: Analytical Chemistry; Atomic and Molecular Physics; Biometrics; Biotechnology; Chemical and Crystal Structure; Chemical Kinetics; Chemistry; Communications; Construction; Data Security; Environmental Data; Fire; Fluids; International Trade; Law Enforcement; Materials Properties; Mathematical Databases, Software and Tools; Optical Character Recognition; Physics; Product Design; Surface Data; Text and Video Retrieval; and Thermophysical & Thermochemical.
Database topics
Chemistry and Chemical Engineering; Physics and Astronomy
1 online resource : HTML
NIST X-ray Photoelectron Spectroscopy (XPS) Database gives easy access to the energies of many photoelectron and Auger-electron spectral lines. Resulting from a critical evaluation of the published literature, the database contains over 22,000 line positions, chemical shifts, doublet splittings, and energy separations of photoelectron and Auger-electron lines. A highly interactive program allows the user to search by element, line type, line energy, and many other variables. Users can easily identify unknown measured lines by matching to previous measurements. Version 4.1 which contains an additional 4368 data records for a total of over 33,000 data records. Version 4.1 also contains new reference photoelectron binding energies, reference Auger-electron kinetic energies, and reference Auger parameters for many elemental solids from recent analyses of Handbook data. Wagner plots are now available for 61 elements.
Database topics
Chemistry and Chemical Engineering; Engineering; Physics and Astronomy
This database is included in the NIST ChemWeb Book. Accurate thermophysical properties are available for several fluids. These data include the following: density, Cp, enthalpy, internal energy, viscosit, Joule-Thomson coefficient, specific volume, Cv, entropy, speed of sound, thermal conductivity, and surface tension (saturation curve only).