National Institute of Standards and Technology NIST database

The reactions considered in the TC4 model are shown in Table 2. The model involves 6 adjustment parameters associated with heterogeneous kinetic constants (see reactions 1 to 6 in Table 2). The differential equations associated to the rate laws of the elementary reactions proposed in this study were solved by using a Fortran program developed by Braum and coworkers [3]. The kinetic constants from the homogeneous phase reactions were obtained from the National Institute of Standards and Technology (NIST) database [4] which the following kinetic constant definition holds ... 

A proton contains no electrons, and its Gibbs free energy cannot be calculated quantum mechanically. Calculation of this energy using the standard equations of thermodynamics and the Sackur-Tetrode equation [46] yields the same value as can be deduced experimentally from the National Institute of Standards and Technology (NIST) database. The translational energy of 1.5RT combined with PV = RT and H = E -I- PV yields a value of H (H+) equal to 5/2(RT) or 1.48 kcal/mol. Use of the Sackur-Tetrode equation yields the entropy, TS(H+) = 7.76 kcal/mol at 298 K and 1 atm pressure. Finally, since G = H - TS, G (H+) = -6.28 kcal/mol. 

Although the mass spectrum appears to be complex due to further dissociation during electron impact (El) ionization of various evolved gases, comparison of the mass spectra with the National Institute of Standards and Technology (NIST) database allows for the identification of butadiene (m/z 27,39, and 54 ions), benzoic acid mJz 51,77,105, and 122), and monoalkenyl and dialkenyl esters of terephthaUc acid (m/z 149 and 203, respectively). 

ICSD Database, National Institute of Standards and Technology (NIST) and Fachinformationszentrum Karlsruhe (FIZ) Cambridge Crystallographic Data Centre (CCDC, 12 Union Road, Cambridge CB2 lEZ, fax (+44)1223-336-033 e-mail deposit ccdc.cam.ac.uk)... 

The National Institute of Standards and Technology (NIST) molten salts database has been designed to provide engineers and scientists with rapid access to critically evaluated data for inorganic salts in the molten state. Properties include density, viscosity, electrical conductance, and surface tension. Properties for approximately 320 single salts and 4000 multicomponent systems are included, the latter being primarily binary. Data have been abstracted from the literature over the period 1890-1990. The primary data sources are the National Bureau of Standards-National... 

National Institute of Standards and Technology. NIST Chemistry WebBook NIST Standard Reference Database Number 69. June 2005 Release, http //webbook.nist.gov/chemistry/. 2005. 

Currently, there is no mechanism to effectively share reactive chemical test data throughout industry. The feasibility of a publicly available test database has not yet been studied by industry or government. Reactive chemical experts at one company visited by CSB expressed an interest in working with the National Institute of Standards and Technology (NIST) to develop such a database. 

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. 

Finally, the National Institute of Standards and Technology (NIST) in the United States has several chemical kinetics databases that are available for purchase from the Office of Standard Reference Data at NIST. The NIST Standard Reference Data Base 17 gives gas-phase rate constants through 1993 and Data Base 40 gives solution-phase data through 1992. In addition, aqueous-phase data are available through the Radiation Chemistry Data Center of the Notre Dame Radiation Laboratory (http //www.rcdc.nd.edu/). 

A limitation of printed databases is that they may become outdated once published, they are unable to incorporate new information on kinetic parameters. The combustion specific databases listed above were published in the period 1973 to 1994 the most recent [23] covers the literature through 1992. This implies that data on combustion related reactions published since 1992 are not considered in these evaluations, and for a number of significant reactions the recommendations may be misleading. This deficiency of printed databases is to some extent overcome by the electronic database [256] offered by National Institute of Standards and Technology (NIST). The NIST database,1 which is regularly updated, also references most of the expert evaluations listed above. The drawback of using these kinds of data compilations is that the user may have to perform some data evaluation, that is, choose between data from various sources. 

Three main spectra collections now exist. The first is the NIST/EPA/NIH mass spectral database, which contains 190 000 spectra of 163 000 compounds [1]. This original collection of spectra and related information is produced by the National Institute of Standards and Technology (NIST) with the assistance of expert advisors from the Environmental Protection Agency (EPA) and National Institutes of Health (NIH). This library is available on CD-ROM for personal computers with integrated tools for GC/MS deconvolution, mass spectra interpretation and chemical substructure identification. This US government publication is very cheap and of very high quality. This library is widely spread in many commercial mass spectrometers. Mass spectra for over 15 000 compounds are accessible on-line [2],... 

Thi s dal abase prov ides access anti search capabil ity for NI ST critical ly eval uated data on atomic energy k vels, wavelengths, and transition probabilities lhat arc reasonably up-to-daie. The Atomic Energy Levels Data Center and Data Center on Atomic Transition Probabilities and Line Shapes have carried out these crilical compilations. Boih Data Centers are located in the Physics laboratory at ihe National Institute of Standards and Technology (NIST). This database is also a component of the NASA Astrophysics Data System (ADSJ. 

A database containing solubilities originally published in the International Union for Pure and Applied Chemistry (lUPAC)-National Institute of Standards and Technology (NIST) Solubility Data Series is now available at no cost online at httpy/srdata.nist.gov/solubility. 

TABLE 10.6. Aqueous Al-Citrate and Fe(III)-Citrate Species for Which Formation Constants Are Tabulated in the Joint Expert Speciation System (JESS) (May and Murray, 2000) and the National Institute of Standards and Technology (NIST) (Martell et al., 2004) Thermodynamic Database Compilations... 

From the U.S. National Institute of Standards and Technology ASTAR database http //physics.nist.gov/cgi-bin/Star/compos.pl7175 (accessed 1.03.10). 

Stein, S. E. 2000. IR and mass spectra. In NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Eds. W. G. Mallard and P. J. Linstrom. (http //webbook.nist.gov). Gaithersburg, MD National Institute of Standards and Technology, NIST Mass Spec Data Center. 

Reliable tables that list many known surface stmetures can be found in [1]. Also, the National Institute of Standards and Technology (NIST) maintains databases of surface stmetures and other surface-related information, which can be found at http //www. nist. gov/srd/surface, htm. 

Chemical compositions of the liquid products were identified using a Varian Saturn 3 GC/mass spectrometer with a HP-1 capillary column. The GC was programmed at 40 °C for 0.5 min and then increased at 10 °C/min to 300 °C, and finally held with an isothermal for 10 min. The injector temperature was 300 °C, and the injection size was 1 pi. The flow rate of the carrier gas (helium) was 0.6 ml/min. The ion source temperature was 230 °C for the mass-selective detector. The compoimds were identified by comparison with the National Institute of Standards and Technology (NIST) Mass Spectral Database. 

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