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Benzoxazole

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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, Gas Chromatography, 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
Deltafgas45.14 ± 0.52kJ/molCcbSteele, 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
Deltafsolid-24.2 ± 1.1kJ/molCcbSteele, Chirico, et al., 1992DSC; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-3445.0 ± 1.0kJ/molCcbSteele, Chirico, et al., 1992DSC; ALS
Quantity Value Units Method Reference Comment
solid,1 bar148.95J/mol*KN/ASteele, Chirico, et al., 1992, 2crystaline, I phase; S(liq,298.15 K) = 203.91 J/mol*K. S value for the liquid at 298.15 K was calculated with graphically extrapolated data.; DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
141.59298.15Steele, Chirico, et al., 1992, 2crystaline, I phase; T = 5 to 650 K. Cp(liq,298.15 K) = 178.50 J/mol*K. Cp value for the liquid at 298.15 K was calculated with graphically extrapolated data.; 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil455.7KN/AWeast and Grasselli, 1989BS
Tboil456.KN/AAmerican Tokyo Kasei, 1988BS
Tboil456.KN/ABuckingham and Donaghy, 1982BS
Quantity Value Units Method Reference Comment
Tfus304.KN/ABuckingham and Donaghy, 1982BS
Quantity Value Units Method Reference Comment
Ttriple302.500KN/ASteele, Chirico, et al., 1992, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.003 K; TRC
Quantity Value Units Method Reference Comment
Deltasub69.5 ± 0.4kJ/molCSabbah and Hevia, 1998AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
51.2320.EBSteele, Chirico, et al., 1992, 2AC
48.6360.EBSteele, Chirico, et al., 1992, 2AC
46.1400.EBSteele, Chirico, et al., 1992, 2AC
43.5440.EBSteele, Chirico, et al., 1992, 2AC
40.7480.EBSteele, Chirico, et al., 1992, 2AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
16.78302.5Domalski and Hearing, 1996AC

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.01829247.0crystaline, IIcrystaline, ISteele, Chirico, et al., 1992, 2DH
16.784302.505crystaline, 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 evaluated by: Edward P. Hunter and Sharon G. Lias

View reactions leading to C7H5NO+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)891.6kJ/molN/AHunter and Lias, 1998 
Quantity Value Units Method Reference Comment
Gas basicity859.8kJ/molN/AHunter and Lias, 1998 

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)

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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 ALPHA Chemicals / NIST MS Data Center.
NIST MS number 125340

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

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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: 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 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. 3044
Instrument Beckman DU
Melting point 31
Boiling point 182.5

Gas Chromatography

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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

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-11067.Chen and Ho, 199960. m/0.32 mm/1. «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 260. C
CapillaryDB-11067.Chen and Ho, 199860. m/0.32 mm/1.0 «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 260. C

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1733.Liardon and Ledermann, 1980H2, 2. K/min; Column length: 39. m; Column diameter: 0.30 mm; Tstart: 60. C; Tend: 220. C

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, Gas Chromatography, 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]

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]

American Tokyo Kasei, 1988
American Tokyo Kasei, TCI American Organic Chemical 88/89 Catalog, American Tokyo Kasei, Portland, OR, 1988, 1610. [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]

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]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Passerini, 1954
Passerini, R., The near-ultra-violet absorption spectra of some heterocyclic compounds. Part I. Benzoxazoles, J. Chem. Soc., 1954, 2256-2261. [all data]

Chen and Ho, 1999
Chen, J.; Ho, C.-T., Comparison of volatile generation in serine/threonine/glutamine-ribose/glucose/fructose model systems, J. Agric. Food Chem., 1999, 47, 2, 643-647, https://doi.org/10.1021/jf980771a . [all data]

Chen and Ho, 1998
Chen, J.; Ho, C.-T., Volatile compounds generated in serine-monosaccharide model systems, J. Agric. Food Chem., 1998, 46, 4, 1518-1522, https://doi.org/10.1021/jf970934f . [all data]

Liardon and Ledermann, 1980
Liardon, R.; Ledermann, S., volatile components of fermented soya hydrolysate. II. Composition of basic fraction, Z. Lebensm. Unters. Forsch., 1980, 170, 3, 208-213, https://doi.org/10.1007/BF01042542 . [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, Gas Chromatography, References