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Benzothiazole

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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
Deltafgas204.17 ± 0.37kJ/molCcrSteele, Chirico, et al., 1992DSC

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 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
Deltafliquid144.03 ± 0.70kJ/molCcrSteele, Chirico, et al., 1992DSC; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-4215.15 ± 0.56kJ/molCcrSteele, Chirico, et al., 1992DSC; ALS
Quantity Value Units Method Reference Comment
liquid209.88J/mol*KN/ASteele, Chirico, et al., 1992, 2DH
liquid209.83J/mol*KN/AGoursot and Westrum, 1969DH
liquid209.83J/mol*KN/AGoursot and Westrum, 1968DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
189.25298.15Steele, Chirico, et al., 1992, 2T = 5 to 445 K.; DH
189.54298.15Goursot and Westrum, 1969T = 5 to 325 K.; DH
189.54298.15Goursot and Westrum, 1968T = 25 to 325 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, Kenneth Kroenlein director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil504.2KN/AWeast and Grasselli, 1989BS
Tboil496. - 498.KN/ABuckingham and Donaghy, 1982BS
Quantity Value Units Method Reference Comment
Tfus275.29KN/AWitschonke, 1954Crystal phase 1 phase; Uncertainty assigned by TRC = 0.35 K; TRC
Tfus276.05KN/AWitschonke, 1954Crystal phase 1 phase; Uncertainty assigned by TRC = 0.2 K; TRC
Tfus273.88KN/AWitschonke, 1954Metastable crystal phase; Uncertainty assigned by TRC = 0.35 K; TRC
Tfus274.95KN/AWitschonke, 1954Metastable crystal phase; Uncertainty assigned by TRC = 0.25 K; TRC
Quantity Value Units Method Reference Comment
Ttriple275.650KN/ASteele, Chirico, et al., 1992, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.003 K; TRC
Ttriple275.60KN/AGoursot and Westrum, 1969, 2Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Deltavap60.14kJ/molVSteele, Chirico, et al., 1992DSC; ALS
Quantity Value Units Method Reference Comment
Deltasub72.9 ± 0.6kJ/molBSabbah and Hevia, 1998AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
392. - 393.0.033Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
58.7320.EBSteele, Chirico, et al., 1992, 2AC
56.0360.EBSteele, Chirico, et al., 1992, 2AC
53.5400.EBSteele, Chirico, et al., 1992, 2AC
50.9440.EBSteele, Chirico, et al., 1992, 2AC
48.4480.EBSteele, Chirico, et al., 1992, 2AC
45.7520.EBSteele, Chirico, et al., 1992, 2AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Method Reference Comment
12.782275.60N/AGoursot and Westrum, 1969DH
12.782275.596N/AGoursot and Westrum, 1968DH
11.95275.5DTASabbah and Hevia, 1998AC
12.8275.6N/ADomalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
46.38275.60Goursot and Westrum, 1969DH
46.40275.596Goursot and Westrum, 1968DH

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.0374245.0crystaline, IIcrystaline, ISteele, Chirico, et al., 1992, 2DH
12.591275.651crystaline, IliquidSteele, Chirico, et al., 1992, 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 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

Ionization energy determinations

IE (eV) Method Reference Comment
8.72 ± 0.05PEEland, 1969RDSH
8.65CTSCollin and Nagels, 1961RDSH
8.85PESalmona, Faure, et al., 1975Vertical 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 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, 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 Japan AIST/NIMC Database- Spectrum MS-NW-8351
NIST MS number 228674

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, Gas phase thermochemistry data, 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 Cerniani and Passerini, 1954
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. 3045
Instrument Beckman DU
Melting point 2
Boiling point 231

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.

Steele, Chirico, et al., 1992
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., The thermodynamic properties of benzothiazole and benzoxazole, J. Chem. Thermodyn., 1992, 24, 449-529. [all data]

Steele, Chirico, et al., 1992, 2
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., The thermodynamic properties of benzothiazole and benzoxazole, J. Chem. Thermodynam., 1992, 24, 499-529. [all data]

Goursot and Westrum, 1969
Goursot, P.; Westrum, E.F., Jr., Heat capacity and thermodynamic properties of benzothiazole from 5° to 320°K, J. Chem. Eng. Data, 1969, 14, 1-3. [all data]

Goursot and Westrum, 1968
Goursot, P.; Westrum, E.F., Measure de la capacite calorifique du benzothiazole de 4 a 320K, C.R. Acad. Sc. Paris, Ser., 1968, C 266, 1267-1268. [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]

Witschonke, 1954
Witschonke, C.R., Freezing point and purity data for some organic compounds, Anal. Chem., 1954, 26, 562-4. [all data]

Goursot and Westrum, 1969, 2
Goursot, P.; Westrum, E.F., Heat capacity and thermodynamic properties of benzothiazole from 5 to 320 K, J. Chem. Eng. Data, 1969, 14, 1. [all data]

Sabbah and Hevia, 1998
Sabbah, R.; Hevia, R., Energetique des liaisons intermoleculaires dans les molecules de benzoxazole et de benzothiazole, Thermochim. Acta, 1998, 313, 131-136. [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]

Eland, 1969
Eland, J.H.D., Photoelectron spectra of conjugated hydrocarbons and heteromolecules, Intern. J. Mass Spectrom. Ion Phys., 1969, 2, 471. [all data]

Collin and Nagels, 1961
Collin, J.; Nagels, M., Ionization potential and molecular complex of benzothiazol with iodine, Nature, 1961, 190, 82. [all data]

Salmona, Faure, et al., 1975
Salmona, G.; Faure, R.; Vincent, E.-J., Structure electronique en serie benzothiazolique: Spectres photoelectroniques et calculs C.N.D.O., C.R. Acad. Sci. Ser. 3:, 1975, 280, 605. [all data]

Cerniani and Passerini, 1954
Cerniani, A.; Passerini, R., The near-ultra-violet absorption spectra of some heterocyclic compounds. Part II. Bensothiazoles, J. Chem. Soc., 1954, 2261-2264. [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