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WebbNIST Chemistry WebBook

NIST Chemistry WebBook (http://webbook.nist.gov) is an Internet site that provides access to chemical and physical properties data for chemical species from NIST standard references or other sources. The site was established in 1996 by National Institute of Standards and Technology (NIST). Mainly, the site was made in order to help scientists, engineers and public communities to find out quickly and easily data of desired species. The initial version of the NIST Data Gateway (http://srdata.nist.gov/gateway), provides easy access to 26 online NIST data systems and information on 48 NIST PC databases. Users of the databases can specify a keyword, property, or substance name to find the NIST data resources that contain standard reference data which meet their criteria. When users found a data resource they want to use, the site will provide links so that they can access or order the resources. During the last fifteen years, tremendous efforts and growth have been made by NIST Standard References Data Group (SRDG) in scientific and technical data. Now, at the NIST alone, there are over 100 PC and online databases, covering a broad range of data in variety disciplines. In order to improve the accessibility of the data, NIST has initiated a project to develop and implement a web portal to NIST data. Thus, it will help users to find data easily and quickly. The updates of the site were carried out periodically. NIST Chemistry WebBook is a resource that provides synonyms for substance names. The substances in each database are compared programmatically with the substances in Chemistry WebBook, using either the Chemical Abstracts Service (CAS) Registry Number or the substance name as the key. Any substances that matched those in the Chemistry WebBook were assigned the same synonyms as indexing terms for the Gateway. The NIST Chemistry WebBook also provides users a wide variety of data including thermochemical, ion energies, solubility and spectroscopic data. Automated tools are used in the site to check data prior to its inclusion. Most of the collections provide extensive coverage of the literature in their field and include relevant metadata such as the experiment type or important auxiliary data. Thus, the features make the NIST Chemistry WebBook as an excellent tool for data evaluation and give a convenient access to the users. Generally, the NIST Chemistry WebBook contains Thermochemical data for over 7000 organic and small inorganic compounds including enthalpy of formation, enthalpy of combustion, heat capacity, entropy, phase transition enthalpies and temperatures, and vapor pressure. The site also consist of reaction thermochemistry data for over 8000 reactions which involving the enthalpy of reaction and free energy of reaction. For IR spectra, there are over 16,000 compounds can be found. NIST Chemistry WebBook also contains data of mass spectra, UV/Vis spectra, gas chromatography, electronic and vibrational spectra, and spectroscopic data which individually have 33,000, 1600, 27,000, 5000, and 600 compounds. Other than that, ion energetics data also available in the site for over 16,000 compounds

including their ionization, appearance and cluster ion binding energy, electron and proton affinity, and gas basicity. In the site, thermophysical property data for 74 different fluids can be found. The thermophysical property data available are density for specific volume, heat capacity at constant pressure and volume, enthalpy, internal energy, entropy, viscosity, thermal conductivity, Joule-Thomson coefficient, surface tension (saturation curve only), and sound speed. The history of data available in the NIST Chemistry WebBook is shown below:-

August 1996 (First Edition)


First release Contains data from NIST Standard Reference Database 19A: NIST Positive Ion Energetics, v. 2.0. Database contents (11,000+ total species): Data Type Number of Species Thermochemical data and estimates 5,000+ Gas phase ion energetics data 10,000+

February 1997

Neutral thermochemistry archive added. Condensed phase heat capacity archive added. Heat of sublimation database added. Boiling point and vapor pressure data added. IR and mass spectra added. Additional ionization energy and appearance energy data added. Proton affinity and gas basicity evaluations added. Estimated and uncertain thermodynamic data from NIST Standard Reference Database 19A removed. Database contents (22,300+ Total species): Data Type Number of Species Gas phase thermochemical data 2,800+ Condensed phase thermodynamic data 4,600+ Phase change thermodynamic data 7,800+ Reaction thermodynamic data 4,500+ Gas phase ion energetics data 12,700+ IR spectrum 5,200+ Mass spectrum 8,300+

August 1997

Fluid property data added. Negative ion energetics data added. Additional positive ion energetics data added. Additional data from the neutral thermochemistry archive added. Database contents (27,300+ Total species): Data Type Number of Species Gas phase thermochemical data 2,800+ Condensed phase thermodynamic data 4,600+ Phase change thermodynamic data 8,800+ Reaction thermodynamic data 7,400+ Gas phase ion energetics data 14,200+ IR spectrum 5,200+ Mass spectrum 8,300+ Fluid property data 13

March 1998

Vibrational and electronic energy levels for transient polyatomic molecules added. Constants of diatomic molecules added. Organometallic thermochemistry archive added. Updates provided for many of the datasets previously added to the site. Database contents (31,600+ Total species): Data Type Number of Species Gas phase thermochemical data 5,800+ Condensed phase thermodynamic data 5,300+ Phase change thermodynamic data 9,400+ Reaction thermodynamic data 8,700+ Gas phase ion energetics data 14,300+ IR spectrum 5,200+ Mass spectrum 10,600+ Vibrational & electronic energy levels 2,600+ Constants of diatomic molecules 600+ Fluid property data 16

November 1998

Additional vibrational enegy levels added. Henry's law constant database added. UV/Vis spectra added. Additional critical property data added. Updates provided for many of the datasets previously added to the site. Database contents (31,600+ Total species): Data Type Gas phase thermochemical data Number of Species 6,100+

Condensed phase thermodynamic data Phase change thermodynamic data Reaction thermodynamic data Gas phase ion energetics data IR spectrum Mass spectrum UV/Vis spectrum Vibrational & electronic energy levels Constants of diatomic molecules Fluid property data

5,500+ 9,500+ 9,400+ 14,300+ 7,500+ 10,600+ 400+ 3,300+ 600+ 16

February 2000

Second ion-clustering database added. Initial set of 3-d structures added. Gas phase heat capacity database added. Additonal UV/Vis spectra added. Updates provided for many of the datasets previously added to the site. Database contents (35,900+ Total species): Data Type Number of Species Gas phase thermochemical data 6,100+ Condensed phase thermodynamic data 5,600+ Phase change thermodynamic data 9,500+ Reaction thermodynamic data 9,800+ Gas phase ion energetics data 14,600+ Gas phase ion cluster data 1,300+ IR spectrum 7,500+ Mass spectrum 10,600+ UV/Vis spectrum 400+ Vibrational & electronic energy levels 3,800+ Constants of diatomic molecules 600+ Fluid property data 16

July 2001

Added limited data from the NIST-TRC source database. Added new enthalpy of fusion database. Added fluid property models for 17 new fluids. Added new capablities to the fluid models including isochors and some transport properties. Updates provided for many of the datasets previously added to the site. Database contents (~40,000 Total species): Data Type Number of Species Gas phase thermochemical data 6,500+ Condensed phase thermodynamic data 5,600+

Phase change thermodynamic data Reaction thermodynamic data Gas phase ion energetics data Gas phase ion cluster data IR spectrum Mass spectrum UV/Vis spectrum Vibrational & electronic energy levels Constants of diatomic molecules Fluid property data

13,800+ 9,800+ 15,600+ 1,100+ 8,700+ 12,600+ 400+ 4,100+ 600+ 33

March 2003

Added group additivity based tool for estimation of gas phase thermochemical properties. Added reaction search option. Added a large collection of IR spectra. Added over 800 UV/Vis spectra. Updates provided for many of the datasets previously added to the site. Database contents (~48,000 Total species): Data Type Number of Species Gas phase thermochemical data 6,700+ Condensed phase thermodynamic data 6,600+ Phase change thermodynamic data 13,800+ Reaction thermodynamic data 9,800+ Gas phase ion energetics data 15,600+ Gas phase ion cluster data 1,100+ IR spectrum 16,000+ Mass spectrum 15,000+ UV/Vis spectrum 1,600+ Vibrational & electronic energy levels 4,400+ Constants of diatomic molecules 600+ Fluid property data 34

June 2005 - present


Added gas chromatographic retention database. Added the NIST Quantitative IR spectra database. Added the NIST THz IR spectra database. Added support for the IUPAC international chemical identifier. Added the ability to search on a portion of a chemical name. Translations into Spanish, Portuguese, French, and Czech, provided courtesy of European Union project "Eurospec - Access to Research Spectroscopic Data and Associated Chemical Knowledge - GTC1-2001-43000" Updates provided for many of the datasets previously added to the site.

Database contents (~70,000 Total species): Data Type Number of Species Gas phase thermochemical data 6,700+ Condensed phase thermodynamic data 6,600+ Phase change thermodynamic data 13,800+ Reaction thermodynamic data 9,000+ Gas phase ion energetics data 17,500+ Gas phase ion cluster data 1,400+ IR spectrum 16,000+ THz IR spectrum 33 Mass spectrum 15,000+ UV/Vis spectrum 1,600+ Vibrational & electronic energy levels 5,000+ Constants of diatomic molecules 600+ Fluid property data 74 Gas chromatography data 27,000+

The history has shown the effort of NIST SRDG which continuously update the data sources. However, the last update was six years ago and there is no update in this few years back. Thus, new discovered compounds data may not available in this site.

The homepage for NIST Chemistry WebBook is shown below:-

Below are steps to search data in the NIST Chemistry WebBook site:-

Search Options General Searches


Physical Property Based Searches


Formula Name IUPAC identifier CAS registry number Reaction Author Structure

Ion energetics properties Vibrational and electronic energies Molecular weight