NIST Structures and Properties Database

Stein, S. E., J. M. Rukkers, and R. L. Brown, 1991. NIST Standard Reference Database 25, The NIST Structures and Properties Database and Estimation Program, Version 1.2, September, NIST. 

NIST Standard Reference Database 25, NIST Structures and Properties Database and Estimation Program, Version 2.0, 1992. 

NIST Structures and Properties Database The National Institute of Standards and Technology United States Department of Commerce Gaithersburg, MD 20899, U.S.A. 

This database, which is an update of the GIANT Tables [37], provides the same information as described for NIST Structures and Properties [27],... 

Stein, S. S. NIST Structures and Properties (Version 2.0) NIST Standard Reference Database 25 National Institute of Standards and Technology Gaithersburg, 1994. This useful and simple to use software package relies on Benson s group additivity scheme to estimate thermochemical data for organic compounds in the gas phase. It also contains values from several NIST databases, including NIST Positive Ion Energetics and JANAF Tables. The first version of NIST S P is from 1991. The database is superseded by the NIST Chemistry. WebBook. 

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

J. W. Robinson, Handbook of Spectroscopy, CRC Press, Boca Raton, 1974 S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin and W. G. Mallard, J. Phys. Chem. Ref. Data, 17, Suppl. 1, 1 (1988) NIST Standard Reference Database 25, Structures and Properties, National Institute of Standards and Technology, Gaithersburg, MD, USA. 

At this moment, the NIST Chemistry WebBook and the Beilstein are the two most useful search tools for molecular structure and property relations. There are many more types of properties available in the research literature of interest only to a smaller set of readers these will not be listed in the general-purpose handbooks, but are to be found in specialized books and journals. Our ability to search for such properties in the research literature on the Internet is increasing rapidly, and students should practice doing such searches. Many of the required properties have not been tabulated in a searchable electronic database for example, flammability, toxicity, ozone hole potential, and greenhouse gas potential. Information on health, safety, and the environment that is publicly available on websites is listed in the references. 

Lias et ah Structures and Properties, NIST Standard Reference Database 25 [243]... 

S.G. Lias, J.F. Liebman, R.D. Levine, and S.A. Kafafi. Structures and Properties, Version 2.02. Technical Report NIST Standard Reference Database 25, National Institute of Standards and Technology, 1994. 

NIST Resources. The National Institute of Standards and Technology has a Standard Reference Data Program that maintains electronic databases on Analytical chemistry, Atomic and molecular physics, Biotechnology, Chemical and crystal structure. Fluids, Materials properties. Surface data, and Thermochemical data. Some of these databases are available at moderate cost as PC products (diskettes, CD-ROMs, or Internet downloads) and some are free online systems. Further information is available on the website www. nist.gOv/srd/ begin.htm. 

Tel. 301-975-2208, fax 301-926-0416, e-mail rdj3 enh.nist.gov Thermodynamic data for almost 5000 gas phase compounds. Estimations of structures drawn into program using Benson s additivity rules. IVTAN-TFIERMO database with enthalpies of formation and other thermodynamic properties for 2300 substances. PCs. 

The NIST Chemistry Webbook [5] provides information on a large number of chemical compounds. This includes thermophysical property information (a subset of that available in the Standard Reference Databases) for several important pure fluids. Structural information is available for a large number of compounds, and for many of these data are given for vapor pressure, heats of formation and phase change, and/or ideal-gas heat capacity. 

As we saw in Section 9.3, the building blocks of CASE via MS are present for GC-MS and have been applied successfully to identify or confirm the identity of environmental contaminants in real samples. The use of additional substructure classifiers from the NIST database as well as calculated properties such as Rls, partition coefficients and steric energies provided vital information for candidate generation and selection and enhanced the chances for a successful CASE dramatically. However, there is a long way to go before CASE via El MS becomes viable for dally use with a success rate acceptable for routine application, not just research and development. The examples that were successful here were quite small molecules with detailed classifier information (Subsections 9.3.1 and 9.3.2) or with very detailed information about the parent compound (Subsection 9.3.3). In some ways, the success of CASE via EI-MS depended more on the availability of detailed substructure classifiers to reduce the number of structures, rather than the actual size of the molecule, per se. It is clear, however, that the larger the molecule (i.e. the greater the number of atoms), the more difficult de novo CASE will be due to the dramatic increase in the number of possible compounds. 

Broad range of physical, thermal, and spectral properties Portal to all NIST data systems see B.l Atomic and molecular spectra, cross sections, x-ray attenuation, and dosimetry data Portal to all National Library of Medicine databases NMR data submitted by users Crystal structures of nucleic acids SeeB.ll... 

While the Beilstein file contains a good deal of data in this area, there are also excellent compilations dedicated to thermodynamic quantities. DETHERM is produced by Dechema, and contains thermophysical properties for ca. 17000 compounds and mixtures (see Chemical Engineering Databases). The subject matter is taken from phase equilibria, PVT behavior, thermodynamic quantities, transport phenomena, surface properties, and electrolyte properties. Attention must also be drawn to the compilations of the US National Institute of Standards and Technology (NIST). The NIST Chemistry WebBook contains thermodynamic data for over 5000 compounds and ion energetics data for over 10000 compounds. The user may search on specific compounds based on name, chemical formula, or CAS Registry Number. Structures are given for all species, as well as common and commercial names. 

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