Benzothiazole

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Gas 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
Δfgas48.798 ± 0.088kcal/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
Δfliquid34.42 ± 0.17kcal/molCcrSteele, Chirico, et al., 1992DSC; ALS
Quantity Value Units Method Reference Comment
Δcliquid-1007.45 ± 0.13kcal/molCcrSteele, Chirico, et al., 1992DSC; ALS
Quantity Value Units Method Reference Comment
liquid50.163cal/mol*KN/ASteele, Chirico, et al., 1992, 2DH
liquid50.151cal/mol*KN/AGoursot and Westrum, 1969DH
liquid50.151cal/mol*KN/AGoursot and Westrum, 1968DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
45.232298.15Steele, Chirico, et al., 1992, 2T = 5 to 445 K.; DH
45.301298.15Goursot and Westrum, 1969T = 5 to 325 K.; DH
45.301298.15Goursot 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, Chris Muzny 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. to 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
Δvap14.37kcal/molVSteele, Chirico, et al., 1992DSC; ALS
Quantity Value Units Method Reference Comment
Δsub17.4 ± 0.1kcal/molBSabbah and Hevia, 1998AC

Reduced pressure boiling point

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

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
14.0320.EBSteele, Chirico, et al., 1992, 2AC
13.4360.EBSteele, Chirico, et al., 1992, 2AC
12.8400.EBSteele, Chirico, et al., 1992, 2AC
12.2440.EBSteele, Chirico, et al., 1992, 2AC
11.6480.EBSteele, Chirico, et al., 1992, 2AC
10.9520.EBSteele, Chirico, et al., 1992, 2AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Method Reference Comment
3.0550275.60N/AGoursot and Westrum, 1969DH
3.0550275.596N/AGoursot and Westrum, 1968DH
2.856275.5DTASabbah and Hevia, 1998AC
3.06275.6N/ADomalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
11.09275.60Goursot and Westrum, 1969DH
11.09275.596Goursot and Westrum, 1968DH

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.00894245.0crystaline, IIcrystaline, ISteele, Chirico, et al., 1992, 2DH
3.0093275.651crystaline, 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

Mass spectrum (electron ionization)

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

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References

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

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]


Notes

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