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Quinoxaline

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas57.43 ± 0.79kcal/molCcbRibeiro da Silva and Matos, 1995 

Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafsolid41.52 ± 0.62kcal/molCcbRibeiro da Silva and Matos, 1995 
Quantity Value Units Method Reference Comment
Deltacsolid-998.88 ± 0.57kcal/molCcbRibeiro da Silva and Matos, 1995 

Phase change data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil494.7KN/AAldrich Chemical Company Inc., 1990BS
Tboil502.7KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Tfus306.KN/ASabbah and Pemenzi, 1993Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Deltasub15.9 ± 0.48kcal/molCRibeiro da Silva and Matos, 1995ALS
Deltasub15.9kcal/molN/ARibeiro da Silva and Matos, 1995DRB
Deltasub15.9 ± 0.48kcal/molCda Silva, Matos, et al., 1995AC
Deltasub16.6 ± 0.1kcal/molCSabbah and Pemenzi, 1993AC

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Reference Comment
16.585298.15Sabbah and Pemenzi, 1993, 2DH

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.82305.7Sabbah and Pemenzi, 1993AC

Temperature of phase transition

Ttrs (K) Initial Phase Final Phase Reference Comment
305.68crystalineliquidSabbah and Pemenzi, 1993, 2DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Quantity Value Units Method Reference Comment
IE (evaluated)9.01 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)216.0kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity208.8kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.71 ± 0.10IMREDillow and Kebarle, 1989«DELTA»Gea(423 K) =-15.8 kcal/mol; «DELTA»Sea (estimated) =-1.5, taken as that of anthracene. 1,4-diazabenzene; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.01PEBrogli, Heilbronner, et al., 1972LLK
8.99PEDewar and Worley, 1969RDSH
9.02 ± 0.01PIYencha and El-Sayed, 1968RDSH
9.00PEVan Den Ham and Van Der Meer, 1972Vertical value; LLK

IR Spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner SRD/NIST
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin EPA-IR VAPOR PHASE LIBRARY
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-3560
NIST MS number 227885

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Hirt and Cavagnol, 1956
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 12645
Instrument Cary Model 11
Melting point 28
Boiling point 229.5

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Ribeiro da Silva and Matos, 1995
Ribeiro da Silva, M.A.V.; Matos, M.A.R., Thermochemical and theoretical studies of some benzodiazines, J. Chem. Soc. Faraday Trans., 1995, 91, 1907-1910. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Sabbah and Pemenzi, 1993
Sabbah, R.; Pemenzi, O., Energetics of intermolecular bonds in the three diazines: phthalazine, quinazoline and quinoxaline, C. R. Acad. Sci. Paris, Ser. II, 1993, 317, 5, 575. [all data]

da Silva, Matos, et al., 1995
da Silva, Manuel A.V. Ribeiro; Matos, M. Agostinha R.; Morais, Victor M.F., Thermochemical and theoretical studies of some benzodiazines, Faraday Trans., 1995, 91, 13, 1907, https://doi.org/10.1039/ft9959101907 . [all data]

Sabbah and Pemenzi, 1993, 2
Sabbah, R.; Pemenzi, O., Energetique des liaisons intermoleculaires dans les molecules de phthalazine, quinazoline, and quinoxaline, Compt. Rend. Acad. Sci. Paris, Series II, 1993, 317, 575-581. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Dillow and Kebarle, 1989
Dillow, G.W.; Kebarle, P., Electron Affinities of aza-substituted polycyclic aromatic hydrocarbons, Can. J. Chem., 1989, 67, 10, 1628, https://doi.org/10.1139/v89-249 . [all data]

Brogli, Heilbronner, et al., 1972
Brogli, F.; Heilbronner, E.; Kobayashi, T., Photoelectron spectra of azabenzenes and azanaphthalenes: II. A reinvestigation of azanaphthalenes by high-resolution photoelectron spectroscopy, Helv. Chim. Acta, 1972, 55, 274. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. II.The ionization potentials of azabenzenes and azanaphthalenes, J. Chem. Phys., 1969, 51, 263. [all data]

Yencha and El-Sayed, 1968
Yencha, A.J.; El-Sayed, M.A., Lowest ionization potentials of some nitrogen heterocyclics, J. Chem. Phys., 1968, 48, 3469. [all data]

Van Den Ham and Van Der Meer, 1972
Van Den Ham, D.M.W.; Van Der Meer, D., The photoelectron spectra of the diazanaphthalenes, Chem. Phys. Lett., 1972, 12, 447. [all data]

Hirt and Cavagnol, 1956
Hirt, R.C.; Cavagnol, J.C., J. Chem. Phis., 1956, 25, 574. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References