NIST WebBook database

Data for other substances can be obtained from the following critical compilations and online in the NIST Chemistry WebBook at http //www.webbook.nist.gov/ chemistry/ or from the NIST-TRC Databases available on disk. (Information can be found at http //www.nist.gov/srd/thermo.htm, or at http //srdata.nist.gov/ gateway/gateway keyword = thermodynamics.) An exhaustive list of earlier sources of tabulated thermochemical data can be found in Volume 1 of Chemical Thermodynamics, A Specialist Periodical Report [2]. A useful list of websites containing thermodynamic data is available at http //tigger.uic.edu/ mansoori/ Thermodynamic.Data. and.Property.html. 

Even though InChl is a relatively new format (the first stable version of the InChl software was published in 2005), it has already gained broad acceptance in the chem-informatics world. It is supported by most of the major chemical drawing programs and is used in such databases as PubChem (http //pubchem.ncbi.nlm.nih.gov/) and NIST Webbook (Linstrom and Mallard 2005). 

Stein s NIST Structures and Properties, Version 2.0, Computerized Database 25 [72]—this program is also implemented on NIST Chemistry WebBook database [73]... 

Data from the compilation by Bartmess, J. E. in Mallard, W. G. Linstrom, P. J., Eds. NIST Webbook, NIST Standard Reference Database Number 69 National Institute of Standards and Technology Gaithersburg, MD (http //webbook.nist.gov). 

The first place that one should generally look for thermochemical data is in the NIST Chemistry Web Book [24], available at http // webbook.nist.gov. This database contains thermochemical properties for more than 7000 small organic and inorganic compounds, and includes the entire contents of several other databases. Table 5 shows the enthalpies of formation and standard entropies of the species from the reaction mechanism in Table 4 that are available in the NIST WebBook. These properties were available for 10 of the 15 species. The source cited in the NIST WebBook for all these species was the NIST-JANAF Themochemical Tables [25], which have long been the first choice for finding thermochemical data for inorganic and very small organic... 

Knowledge database and intelligent agents assimilating sensor-measurement-information data, data exchange standards (XML, etc.) representation of uncertainties in databases, building and supporting physical property archives (NIST, Webbook, etc.) collaborative environments... 

Mallard W G and Linstrom P J (eds) 1988 NIST Standard Reference Database 69 http //webbook.nist.gov/ohemistry/... 

Lias S G 1998 ionization energy evaiuation NIST Chemistry WebBook, NIST Standard Reference Database Number 69 ed W G Maiiard and P J Linstrom (Gaithersburg, MD Nationai institute of Standards and Technoiogy)... 

H. Y. Afeefy, J. F. Liebman, and S. E. Stein, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, W. G. Mallard and P. J. Linstrom (eds.). National Institute of Standards and Technology, Gaithersburg MD 20899, July 2001. 

All values, except those indicated, were taken from the Standard Reference Database (release 69, July 2001) of the National Institute of Standards and Technology (NIST) at www.webbook.nist.gov/chemistry/. If no generally recommended value was suggested, a range of the most reliable values is given in Table 2.6-1. 

The NIST Chemistry WebBook is probably the most extensive of all chemical compilations. It supersedes many of NIST databases [32, 33, 37, 41, 46, 58] and it is composed by several chapters, some of which [2-12] include thermo-chemical information on a variety of substances. It is regularly updated, with either new values or new chapters. Not all of these chapters have thermochem-ical consistency. For instance, the Neutral Thermochemical Data [3] quotes the... 

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