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Benzo[b]thiophene

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas166.28 ± 0.48kJ/molCmSabbah, 1979ALS
Deltafgas166.6kJ/molN/AGood, 1972Value computed using «DELTA»fHsolid° value of 100.9±0.9 kj/mol from Good, 1972 and «DELTA»subH° value of 65.7 kj/mol from Sabbah, 1979.; DRB

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change 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 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
Deltafsolid100.60 ± 0.45kJ/molCmSabbah, 1979ALS
Deltafsolid100.9 ± 0.92kJ/molCcrGood, 1972ALS
Quantity Value Units Method Reference Comment
Deltacsolid-4708.21 ± 0.79kJ/molCcrGood, 1972ALS
Quantity Value Units Method Reference Comment
solid,1 bar177.11J/mol*KN/AFinke, Gross, et al., 1954DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
172.14295.859Chirico, Knipmeyer, et al., 1991crystaline, I phase; T = 277 to 495 K. Unsmoothed experimental datum. Cp(liq, 298.15 K, smoothed, graphical extrapolation) = 188.17 J/mol*K.; DH
163.01298.15Finke, Gross, et al., 1954T = 12 to 335 K.; DH

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
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil494.2KN/AWeast and Grasselli, 1989BS
Tboil494. - 495.KN/ABuckingham and Donaghy, 1982BS
Tboil494.15KN/ACooper, Crowne, et al., 1967Uncertainty assigned by TRC = 0.5 K; TRC
Tboil493.1KN/AHaines, Helm, et al., 1956Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Tfus305.KN/ABuckingham and Donaghy, 1982BS
Tfus304.49KN/AHaines, Helm, et al., 1956Uncertainty assigned by TRC = 0.05 K; determined at U. S. Bureau of Mines, Barltlesville, OK; TRC
Quantity Value Units Method Reference Comment
Ttriple304.48KN/AChirico, Knipmeyer, et al., 1991, 2Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple304.50KN/AFinke, Gross, et al., 1954, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Deltasub65.7 ± 0.2kJ/molCSabbah, 1979, 2AC
Deltasub65.68 ± 0.17kJ/molCSabbah, 1979ALS
Deltasub65.7kJ/molN/ASabbah, 1979DRB

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
377.20.027Weast and Grasselli, 1989BS
376. - 378.0.027Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Reference Comment
52.1364.Dykyj, Svoboda, et al., 1999Based on data from 349. - 424. K.; AC
47.9439.Dykyj, Svoboda, et al., 1999Based on data from 424. - 498. K.; AC
45.0513.Dykyj, Svoboda, et al., 1999Based on data from 498. - 631. K.; AC
54.3320.Chirico, Knipmeyer, et al., 1991Based on data from 310. - 542. K.; AC
52.0360.Chirico, Knipmeyer, et al., 1991Based on data from 310. - 542. K.; AC
49.7400.Chirico, Knipmeyer, et al., 1991Based on data from 310. - 542. K.; AC
46.2460.Chirico, Knipmeyer, et al., 1991Based on data from 310. - 542. K.; AC
43.8500.Chirico, Knipmeyer, et al., 1991Based on data from 310. - 542. K.; AC
41.2540.Chirico, Knipmeyer, et al., 1991Based on data from 310. - 542. K.; AC
53.8326.Edwards and Prausnitz, 1981Based on data from 306. - 346. K. See also Dykyj, Svoboda, et al., 1999.; AC
47.2425.Wieczorek and Kobayashi, 1981AC
42.8505.Wieczorek and Kobayashi, 1981AC
36.1605.Wieczorek and Kobayashi, 1981AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
11.827304.50Finke, Gross, et al., 1954DH
11.84304.5Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
38.84304.50Finke, Gross, et al., 1954DH

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
11.8191304.48crystaline, IliquidChirico, Knipmeyer, et al., 1991DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
38.82304.48crystaline, IliquidChirico, Knipmeyer, et al., 1991DH

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:


IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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: 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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Download spectrum in JCAMP-DX format.

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 Sadtler Research Labs Under US-EPA Contract
State gas

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR 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

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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-8776
NIST MS number 229836

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.


References

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

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

Sabbah, 1979
Sabbah, R., Thermodynamique de substances soufrees. I. Etude thermochimique du benzo-2,3 thiophene et du dibenzothiophene, Bull. Soc. Chim. France, 1979, 9, 434-437. [all data]

Good, 1972
Good, W.D., Enthalpies of combustion of 18 organic sulfur compounds related to petroleum, J. Chem. Eng. Data, 1972, 17, 158-162. [all data]

Finke, Gross, et al., 1954
Finke, H.L.; Gross, M.E.; Messerly, J.F.; Waddington, G., Benzothiophene: heat capacity, heat of transition, heat of fusion and entropy. An order-disorder transition, J. Am. Chem. Soc., 1954, 76, 854-857. [all data]

Chirico, Knipmeyer, et al., 1991
Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Steele, W.V., The thermodynamic properties of benzo[b]thiophene, J. Chem. Thermodyn., 1991, 23, 759-779. [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]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Cooper, Crowne, et al., 1967
Cooper, A.R.; Crowne, C.W.P.; Farrell, P.G., Gas-Liquid Chromatographic Studies of Electron-Donor-Acceptor Systems, Trans. Faraday Soc., 1967, 63, 447. [all data]

Haines, Helm, et al., 1956
Haines, W.E.; Helm, R.V.; Cook, G.L.; Ball, J.S., Purification and Properties of Organic Sulfur Compounds, J. Phys. Chem., 1956, 60, 549-55. [all data]

Chirico, Knipmeyer, et al., 1991, 2
Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Steele, W.V., The thermodynamic properties of benzo[b]thiophene, J. Chem. Thermodyn., 1991, 23, 759-79. [all data]

Finke, Gross, et al., 1954, 2
Finke, H.L.; Gross, M.E.; Messerly, J.F.; Waddington, G., Benzothiophene: heat capacity, heat of transition, heat of fusion and entropy. an order-disorder transition, J. Am. Chem. Soc., 1954, 76, 854. [all data]

Sabbah, 1979, 2
Sabbah, R., Thermodynamics of sulfur compounds.  I.  Thermochemical study of 2,3-benzothiophene and dibenzothiophene, Bull. Soc. Chim. Fr., 1979, 9-10, 434. [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]

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]

Wieczorek and Kobayashi, 1981
Wieczorek, Stefan A.; Kobayashi, Riki, Vapor-pressure measurements of 1-methylnaphthalene, 2-methylnaphthalene, and 9,10-dihydrophenanthrene at elevated temperatures, J. Chem. Eng. Data, 1981, 26, 1, 8-11, https://doi.org/10.1021/je00023a005 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]


Notes

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