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Selenophene


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:
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltavap9.1 ± 0.2kcal/molCVoronkov, Klyuchnikov, et al., 1989AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Reference Comment
9.75272.Dykyj, Svoboda, et al., 1999Based on data from 234. - 300. K.; AC
8.13249.Stull, 1947Based on data from 234. - 387. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
234. - 387.53.754051331.417-33.354Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Reference Comment
11.3225.Milazzo and Paoloni, 1951Based on data from 208. - 243. K.; AC

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.0727122.7crystaline, IIIcrystaline, IIDworkin and Szwarc, 1991DH
0.2643192.8crystaline, IIcrystaline, IDworkin and Szwarc, 1991DH
1.096240.2crystaline, IliquidDworkin and Szwarc, 1991DH
0.168125.54crystaline, I3crystaline, I2Dworkin and Szwarc, 1991Metastable phase.; DH
0.2397155.4crystaline, I2crystaline, I1Dworkin and Szwarc, 1991Metastable phase.; DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.593122.7crystaline, IIIcrystaline, IIDworkin and Szwarc, 1991DH
1.37192.8crystaline, IIcrystaline, IDworkin and Szwarc, 1991DH
4.57240.2crystaline, IliquidDworkin and Szwarc, 1991DH
1.34125.54crystaline, I3crystaline, I2Dworkin and Szwarc, 1991Metastable; DH
1.54155.4crystaline, I2crystaline, I1Dworkin and Szwarc, 1991Metastable; DH

Gas phase ion energetics data

Go To: Top, Phase change data, 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 as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
8.955PEReineck, Nohre, et al., 1983LBLHLM
8.776SBavia, Zauli, et al., 1975LLK
8.96CTSAloisi, Santini, et al., 1975LLK
9.01 ± 0.05EILinda, Marino, et al., 1971LLK
9.01 ± 0.05EILinda, Marino, et al., 1969RDSH
8.92PEFringuelli, Marino, et al., 1976Vertical value; LLK
8.80PESchafer, Schweig, et al., 1973Vertical value; LLK
<=8.92PEDistefano, Pignataro, et al., 1973Vertical value; LLK

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 F.Fringuelli ET AL.J.Heterocycl.Chem.,15,137(1978)
NIST MS number 281119

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

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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: 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 Churnaevskii, 1959
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. 12911
Instrument Spectrophotometer SF-4
Boiling point 110/ 752 mm

References

Go To: Top, Phase change data, Gas phase ion energetics data, 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.

Voronkov, Klyuchnikov, et al., 1989
Voronkov, M.G.; Klyuchnikov, V.A.; Kolabin, S.N.; Shvets, G.N.; Varushin, P.I.; Deryagina, E.N.; Korchevin, N.A.; Tsvetnitskaya, S.I., Thermochemical properties of dialkyl chalcogenides and dichalcogenides RMnR (M = sulfur, selenium, tellurium; n = 1, 2), Dokl. Akad. Nauk SSSR, Phys. Chem., 1989, 307, 5, 1139. [all data]

Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Milazzo and Paoloni, 1951
Milazzo, G.; Paoloni, L., Ann. Chim. (Rome), 1951, 41, 673. [all data]

Dworkin and Szwarc, 1991
Dworkin, A.; Szwarc, H., Thermodynamic evidence for stable and metastable phases in crystalline selenophene, C. R. l'Academie Sci., Ser. II Univers, 1991, 312(7), 701-704. [all data]

Reineck, Nohre, et al., 1983
Reineck, I.; Nohre, C.; Lodin, P.; Maripuu, R.; Lindberg, B.; Karlsson, L.; Siegbahn, K.; Hornfeldt, A.-B.; Gronowitz, S., Electronic and vibrational structure of 2-substituted selenophenes studied by He(I) photoelectron spectroscopy, Chem. Scr., 1983, 22, 209. [all data]

Bavia, Zauli, et al., 1975
Bavia, M.; Zauli, C.; Fusina, L., Rydberg states in selenophen, Mol. Phys., 1975, 30, 1289. [all data]

Aloisi, Santini, et al., 1975
Aloisi, G.; Santini, S.; Savelli, G., Molecular complexes of heteroaromatic five membered ring compounds with tetracyanoethylene. Charge transfer spectra, equilibrium constants and ionization potentials of the donors, J. Chem. Soc. Faraday Trans. 1, 1975, 70, 2045. [all data]

Linda, Marino, et al., 1971
Linda, P.; Marino, G.; Pignataro, S., A comparison of sensitivities to substituent effects of five- membered heteroaromatic rings in gas phase ionization, J. Chem. Soc. B, 1971, 1585. [all data]

Linda, Marino, et al., 1969
Linda, P.; Marino, G.; Pignataro, S., Ionization potentials and relative rates of electrophilic substitution in five-membered heteroaromatic rings, Ric. Sci., 1969, 39, 666. [all data]

Fringuelli, Marino, et al., 1976
Fringuelli, F.; Marino, G.; Taticchi, A.; Distefano, G.; Colonna, F.P.; Pignataro, S., Photoelectron spectra of the «alpha»-substituted derivatives of furan, thiophen, selenophen, and tellurophen. A comparative study of the molecular orbital energies, J. Chem. Soc. Perkin Trans. 2, 1976, 276. [all data]

Schafer, Schweig, et al., 1973
Schafer, W.; Schweig, A.; Gronowitz, S.; Taticchi, A.; Fringuelli, F., Reversal in the sequence of two highest occupied molecular orbitals in the series thiophen, selenophen, and tellurophen, J. Chem. Soc. Chem. Commun., 1973, 541. [all data]

Distefano, Pignataro, et al., 1973
Distefano, G.; Pignataro, S.; Innorta, G.; Fringuelli, F.; Marino, G.; Taticchi, A., Ionization energies of selenophen, tellurophen and some of their derivatives, Chem. Phys. Lett., 1973, 22, 132. [all data]

Churnaevskii, 1959
Churnaevskii, N.A., Optika i Spektrokopya (English translation), 1959, 6, 25. [all data]


Notes

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