The US National Institute of Standards and Technology (NIST) has recently made available a good deal of chemical data on its web site. Much of this is in the area of analytical chemistry, with even more to be coming in the near future. The center of the NIST data activity is their Office of Standard Reference Data (SRD). For over thirty years, the Standard Reference Data Program has provided well-documented numeric data to scientists and engineers for use in technical problem-solving, research, and development. These recommended values are based on data which have been extracted from the world's literature, assessed for reliability, and then evaluated to select the preferred values.
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The data have been fully evaluated using a variety of techniques. When appropriate, duplicate measurements have been included for completeness. The databases are updated and expanded on a regular basis. These PC databases have sophisticated software that enable searches that take only seconds.
Another one of the links from this home page is to a list of NIST online databases. These include:
First, there is the Physical Reference Data of the NIST Physics Laboratory. There are several online databases listed on this home page in the areas of physical constants, atomic and molecular spectroscopic data, and x-ray and gamma-ray data.
Second, there is the Electron Interactions with Plasma Processing Gases data excerpted from an article to be published in the Journal of Physical and Chemical Reference Data (JPCRD). Presented here are collision cross section data and electron transport coefficients for gases used in the manufacturing of semiconductor devices. Third, and last, there is the first edition of The NIST WebBook is the NIST Chemistry WebBook which 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.
It is this last item, the Chemistry Webbook, the home page of which is shown below, is what I want to describe and demonstrate here.
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Please choose one of the following search options:
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This site provides thermodynamic and ion energetics data complied by NIST under the Standard Reference Data Program.
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If you have comments or questions about this site, please contact webbook@reaction.nist.gov
The example chosen from this database of ion potential and thermochemsitry data is for pyridine. A name search and a formula search was chosen, and not a CAS Registry number search, for no particular reason, other than to show what two typical searches look like. As one can see, the seacrhes work essentially the same way. The first figure below shows the choices of seacrhes on the Chemsitry Webbook home page, the second page and thrid pages show the formula and name searches, and finally the last page shows the results and all the data about pyridine.Rules for chemical formulas:
If you have comments or questions about this site, please contact webbook@reaction.nist.gov
If you have comments or questions about this site, please contact webbook@reaction.nist.gov
Quantity | Value | Units | Source |
---|---|---|---|
DH° f,298K,gas | 140 ± 0.8 | kJ/mol | 79KUD/KUD3 |
S°298K,gas | 282.6 | J/(mol K) | 69STU/WES |
Temperature (K) | 300.0 |
---|---|
C°p (J/(mol K)) | 78.20 |
Value from NIST Critical Review (88LIA/BAR): | 9.25 eV |
---|
Value (eV) | Method | Source |
---|---|---|
9.34 ± 0.03 | EI | 84ARI/YOS |
9.25 | TIMS | 82LIF |
9.60 | PE | 81KIM/KAT |
9.26 | PE | 78UTS/KOB |
9.25 | PI | 78ELA/BER |
9.74 ± 0.05 | EI | 76ZAR/ORE |
~9.5 | EI | 75VAN/PLA |
9.85 ± 0.1 | EI | 74STE/GRU |
9.263 | PE | 72KIN/MUR |
9.66 ± 0.03 | EI | 72JOH/MEL |
9.70 | EI | 71DIS/FOF2 |
9.70 ± 0.05 | EI | 71DIS/FOF |
9.4 | PI | 61TER |
9.51(V) | PE | 78KLA/NOV |
9.66(V) | PE | 74KOB/NAG2 |
9.7(V) | PE | 73BAT/HEI |
9.60 ± 0.5 (V) | PE | 72HEI/HOR |
9.59(V) | PE | 70GLE/HEI |
Explanation of terms and codes
Ion | Value (eV) | Other Products | Method | Source |
---|---|---|---|---|
C4H4 | 11.84 ± 0.05 | HCN | TIMS | 84LIF/MAL |
C4H4 | 12.55 ± 0.1 | HCN | EI | 84BUR/HOL3 |
C4H4 | 12.34 ± 0.05 | HCN | EI | 84BUR/HOL3 |
C4H4 | 11.95 ± 0.2 | HCN | TIMS | 82LIF |
C4H4 | 11.8 | HCN | N/A | 78ELA/BER |
C4H4 | 12.34 ± 0.1 | HCN | EI | 77ROS/MCC |
C4H4 | 13.41 ± 0.05 | HCN | EI | 76ZAR/ORE |
Explanation of terms and codes
79KUD/KUD3:
Kudchadker, A.P.;Kudchadker, S.A.,
Pyridine and Phenylpyridines,
API Monograph 710-79,American Petroleum Institute,Washington,DC, 1979, 1.
69STU/WES:
Stull, D.R.;Westrum,Jr., E.F.;Sinke, G.C.,
The Chemical Thermodynamics of Organic Compounds,
John Wiley,New York, 1969, 1.
88LIA/BAR:
Lias,S.G.; Bartmess,J.E.; Liebman,J.F.; Holmes,J.L.; Levin,R.D.; Mallard,W.G.,
Gas-Phase Ion and Neutral Thermochemistry,
J. Phys. Chem. Ref. Data., 1988, 17, Suppl. 1.
84ARI/YOS:
Arimura,M.; Yoshikawa,Y.,
Ionization efficiency and ionization energy of cyclic compounds by electron impact,
Mass Spectrosc. (Tokyo), 1984, 32, 375.
82LIF:
Lifshitz,C.,
Time-dependent mass spectra and breakdown graphs. 2. The kinetic shift in pyridine,
J. Phys. Chem., 1982, 86, 606.
81KIM/KAT:
Kimura,K.; Katsumata,S.; Achiba,Y. Yamazaki,T.; Iwata,S.,
Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules,
Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981.
78UTS/KOB:
Utsunomiya,C.; Kobayashi,T.; Nagakura,S.,
Photoelectron angular distribution measurements for some pyridines,
Bull. Chem. Soc. Jpn., 1978, 451, 3482.
78ELA/BER:
Eland,J.H.D.; Berkowitz,J.; Schulte,H.; Frey,R.,
Rates of unimolecular pyridine ion decay and the heat of formation of C4H4+,
Int. J. Mass Spectrom. Ion Phys., 1978, 28, 297.
76ZAR/ORE:
Zaretskii,Z.V.I.: Oren,D.; Kelner,L.,
Automatic method for the measurement of the electron impact ionization and appearance potentials,
Appl. Spectrosc., 1976, 30, 366.
75VAN/PLA:
Van Veen,E.H.; Plantenga,F.L.,
Threshold electron-impact excitation spectrum of pyridine,
Chem. Phys. Lett., 1975, 30, 28.
74STE/GRU:
Stefanovic,D.; Grutzmacher,H.F.,
The ionisation potential of some substituted pyridines,
Org. Mass Spectrom., 1974, 9, 1052.
72KIN/MUR:
King,G.H.; Murrell,J.N.; Suffolk,R.J.,
The vacuum-ultraviolet photoelectron spectra of fluoropyridines,
J. Chem. Soc. Dalton Trans., 1972, 564.
72JOH/MEL:
Johnstone,R.A.W.; Mellon,F.A.,
Electron-impact ionization and appearance potentials,
J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1209.
71DIS/FOF2:
Distefano,G.; Foffani,A.; Innorta,G.; Pignataro,S.,
Electron impact ionization potentials of some manganese, chromium and tungsten organometallic derivatives,
Int. J. Mass Spectrom. Ion Phys., 1971, 7, 383.
71DIS/FOF:
Distefano,G.; Foffani,A.; Innorta,G.; Pignataro,S.,
Mass spectrometric study of transition metal complexes with ligands having nitrogen or sulphur as donor atom,
Advan. Mass Spectrom., 1971, 5, 696.
61TER:
Terenin,A.,
Charge transfer in organic solids, induced by light,
Proc. Chem. Soc., 1961, 321.
78KLA/NOV:
Klasinc,L.; Novak,I.; Scholz,M.; Kluge,G.,
Photoelektronenspektren substituierter Pyridine und Benzole und ihre Interpretation durch die CNDO/SWW-Methode,
Croat. Chem. Acta, 1978, 51, 43.
74KOB/NAG2:
Kobayashi,T.; Nagakura,S.,
Photoelectron spectra of aminopyridines and cyanopyridines,
J. Electron Spectrosc. Relat. Phenom., 1974, 4, 207.
73BAT/HEI:
Batich,C.; Heilbronner,E.; Hornung,V.; Ashe,A.J.; Clark,D.T.; Cobley,U.T.; Kilcast,D.; Scanlan,I.,
Photoelectron spectra of phosphabenzen, arsabenzene, and stibabenzene,
J. Am. Chem. Soc., 1973, 95, 928.
72HEI/HOR:
Heilbronner,E.; Hornung,V.; Pinkerton,F.H.; Thames,S.F.,
31. Photoelectron spectra of azabenzenes and azanaphthalenes: III. The orbital sequence in methyl- and trimethylsilyl- substituted pyridines,
Helv. Chim. Acta, 1972, 55, 289.
70GLE/HEI:
Gleiter,R.; Heilbronner,E.; Hornung,V.,
Lone pair interaction in pyridazine, pyrimidine, and pyrazine,
Angew. Chem. Int. Ed., 1970, 9, 901.
84LIF/MAL:
Lifshitz,C.; Malinovich,Y.,
Time resolved photoionization mass spectrometry in the millisecond range,
Int. J. Mass Spec. Ion Proc., 1984, 60, 99.
84BUR/HOL3:
Burgers,P.C.; Holmes,J.L.,
Fragmentation rate constants and appearance energies for reactions having a large kinetic shift and the energy partitioning in their metastable decomposition,
Int. J. Mass Spectrom. Ion Proc., 1984, 58, 15.
77ROS/MCC:
Rosenstock,H.M.; McCulloh,K.E.; Lossing,F.P.,
On the mechanisms of C6H6 ionization fragmentation,
Int. J. Mass Spectrom. Ion Phys., 1977, 25, 327.
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