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Thianthrene

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Condensed phase thermochemistry data

Go To: Top, 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafsolid186.6 ± 4.8kJ/molCcbSabbah and El Watik, 1989ALS
Deltafsolid184.2 ± 1.5kJ/molCcrJohnson, 1975ALS
Deltafsolid182.6 ± 1.3kJ/molCcrSunner, 1963See Sunner, 1962; ALS
Deltafsolid181.3 ± 2.3kJ/molCcrHubbard, Katz, et al., 1954Heat of combustion calculated author's U=-1730.01; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-7250. ± 10.kJ/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
solid,1 bar230.89J/mol*KN/ASteele, Chirico, et al., 1993DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
220.17298.15Steele, Chirico, et al., 1993T = 5 to 700 K.; DH
224.97298.15Sabbah and Watik, 1989DH

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
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil639.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Tfus429.KN/AMayer, Howell, et al., 1990Uncertainty assigned by TRC = 1. K; TRC
Tfus429.85KN/ACullinane and Rees, 1940Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Ttriple429.570KN/ASteele, Chirico, et al., 1993, 2Uncertainty assigned by TRC = 0.002 K; TRC
Ttriple428.43KN/ASabbah and El Watik, 1989, 2Uncertainty assigned by TRC = 0.38 K; TRC
Quantity Value Units Method Reference Comment
Deltasub99.39 ± 0.56kJ/molCSabbah and El Watik, 1989ALS
Deltasub99.4 ± 0.6kJ/molN/ASabbah and El Watik, 1989AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
477.20.015Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
71.2444.N/ADykyj, Svoboda, et al., 1999Based on data from 429. - 460. K.; AC
68.4475.N/ADykyj, Svoboda, et al., 1999Based on data from 460. - 539. K.; AC
72.7440.EB,IPSteele, Chirico, et al., 1993Based on data from 395. - 639. K.; AC
69.9480.EB,IPSteele, Chirico, et al., 1993Based on data from 395. - 639. K.; AC
67.2520.EB,IPSteele, Chirico, et al., 1993Based on data from 395. - 639. K.; AC
64.5560.EB,IPSteele, Chirico, et al., 1993Based on data from 395. - 639. K.; AC
61.7600.EB,IPSteele, Chirico, et al., 1993Based on data from 395. - 639. K.; AC
69.1465.N/ASivaraman and Kobayashi, 1983Based on data from 430. - 593. K.; AC
68.7515.N/ASivaraman and Kobayashi, 1983Based on data from 430. - 593. K.; AC
71.1438.GSEdwards and Prausnitz, 1981Based on data from 428. - 448. K.; AC

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
103.6 ± 0.4350.IPSteele, Chirico, et al., 1993AC
98.6 ± 0.5353.N/ASabbah and El Watik, 1989Based on data from 338. - 368. K.; AC
98.0393.GSEdwards and Prausnitz, 1981Based on data from 358. - 428. K.; AC
97.5 ± 6.3353.HSASandman, Epstein, et al., 1979Based on data from 338. - 368. K.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
27.5551429.576Steele, Chirico, et al., 1993DH
27.55429.6Steele, Chirico, et al., 1993AC

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

Go To: Top, Condensed phase thermochemistry data, Phase change 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 evaluated as indicated in comments:
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

Quantity Value Units Method Reference Comment
IE (evaluated)7.8eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
7.7PETraven', Redchenko, et al., 1981LLK
7.80 ± 0.03EINounou, 1966RDSH
7.9CTSKuboyama, 1964RDSH
7.93PETraven', Redchenko, et al., 1981Vertical 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 NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

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


Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, 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: 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 D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY
NIST MS number 63109

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, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, 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, Eugeny B. Stern, Antonina A. Goncharova, 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 Fava, Sogo, et al., 1957
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. 1200
Instrument Cary 14
Melting point 159.3
Boiling point 365

References

Go To: Top, 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.

Sabbah and El Watik, 1989
Sabbah, R.; El Watik, L., Etude thermodynamique de la molecule de thianthrene, Thermochim. Acta, 1989, 138, 241-247. [all data]

Johnson, 1975
Johnson, W.H., The enthalpies of combustion and formation of thianthrene, J. Res. NBS, 1975, 79, 561-564. [all data]

Sunner, 1963
Sunner, S., Corrected heat of combustion and formation values for a number of organic sulphur compounds, Acta Chem. Scand., 1963, 17, 728-730. [all data]

Sunner, 1962
Sunner, S., Corrected heat of combustion and formation values for a number of organic sulphur compounds, Private communication, 1962, 1-4. [all data]

Hubbard, Katz, et al., 1954
Hubbard, W.N.; Katz, C.; Waddington, G., A rotating combustion bomb for precision calorimetry. Heats of combustion of some sulfur-containing compounds, J. Phys. Chem., 1954, 58, 142. [all data]

Steele, Chirico, et al., 1993
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., The thermodynamic properties of thianthrene and phenoxathiin, J. Chem. Thermodyn., 1993, 25, 965-992. [all data]

Sabbah and Watik, 1989
Sabbah, R.; Watik, L.E., Etude thermodynamique de la molecule de thanthrene, Thermochim. Acta, 1989, 138, 241-247. [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]

Mayer, Howell, et al., 1990
Mayer, M.M.; Howell, W.J.; Tomasko, D.L.; Eckert, C.A., Solid-solid Equilibria in the Systems Thianthrene + Phenanthrene, Salicylic Acid + Phenanthrene, and 3-Hydroxybenzoic Acid + Phenanthrene, J. Chem. Eng. Data, 1990, 35, 446. [all data]

Cullinane and Rees, 1940
Cullinane, N.M.; Rees, W.T., Isomorphous relationships of some organic compounds of analogous constitution, Trans. Faraday Soc., 1940, 36, 507. [all data]

Steele, Chirico, et al., 1993, 2
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., The thermodynamic properties of thianthrene and phenoxathiin, J. Chem. Thermodyn., 1993, 25, 965-92. [all data]

Sabbah and El Watik, 1989, 2
Sabbah, R.; El Watik, L., Thermodynamic study of the thianthrene molecule, Thermochim. Acta, 1989, 138, 241. [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]

Sivaraman and Kobayashi, 1983
Sivaraman, Alwarappa; Kobayashi, Riki, Vapor pressures and enthalpies of vaporization of thianthrene, acridine, and 9-methylanthracene at elevated temperatures, The Journal of Chemical Thermodynamics, 1983, 15, 12, 1127-1135, https://doi.org/10.1016/0021-9614(83)90003-4 . [all data]

Edwards and Prausnitz, 1981
Edwards, D.R.; Prausnitz, J.M., Vapor pressures of some sulfur-containing, coal-related compounds, J. Chem. Eng. Data, 1981, 26, 2, 121-124, https://doi.org/10.1021/je00024a005 . [all data]

Sandman, Epstein, et al., 1979
Sandman, D.J.; Epstein, A.J.; Chickos, J.S.; Ketchum, J.; Fu, J.S.; Scheraga, H.A., Crystal lattice and polarization energy of tetrathiafulvalene, J. Chem. Phys., 1979, 70, 1, 305, https://doi.org/10.1063/1.437191 . [all data]

Traven', Redchenko, et al., 1981
Traven', V.F.; Redchenko, V.V.; Eismont, M.Y.; Stepanov, B.I., Photoelectron spectra and electronic and steric structures of silicon and sulfur-containing analogs of 9,10-dihydroanthracene, J. Gen. Chem. USSR, 1981, 51, 1099, In original 1297. [all data]

Nounou, 1966
Nounou, P., Etude des composes aromatiques par spectrometrie de masse. I. Mesure des potentials d'ionisation et d'apparition par la methode du potential retardateur et interpretation des courbes d'ionisation differentielle, J. Chim. Phys., 1966, 63, 994. [all data]

Kuboyama, 1964
Kuboyama, A., Molecular complexes and their spectra. XVII.The iodine and the chloranil complexes with thianthrene analogs, J. Am. Chem. Soc., 1964, 86, 164. [all data]

Fava, Sogo, et al., 1957
Fava, A.; Sogo, B.; Calvin, M., Chemistry and spin resonance spectroscopy of radicals from thioaromatic compounds, J. Am. Chem. Soc., 1957, 79, 1078-1083. [all data]


Notes

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