Benzoxazole

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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
Δfgas10.79 ± 0.12kcal/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
Δfsolid-5.78 ± 0.25kcal/molCcbSteele, Chirico, et al., 1992DSC; ALS
Quantity Value Units Method Reference Comment
Δcsolid-823.37 ± 0.24kcal/molCcbSteele, Chirico, et al., 1992DSC; ALS
Quantity Value Units Method Reference Comment
solid,1 bar35.600cal/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 (cal/mol*K) Temperature (K) Reference Comment
33.841298.15Steele, 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
Δsub16.6 ± 0.1kcal/molCSabbah and Hevia, 1998AC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
12.2320.EBSteele, Chirico, et al., 1992, 2AC
11.6360.EBSteele, Chirico, et al., 1992, 2AC
11.0400.EBSteele, Chirico, et al., 1992, 2AC
10.4440.EBSteele, Chirico, et al., 1992, 2AC
9.73480.EBSteele, Chirico, et al., 1992, 2AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
4.011302.5Domalski and Hearing, 1996AC

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.004372247.0crystaline, IIcrystaline, ISteele, Chirico, et al., 1992, 2DH
4.0115302.505crystaline, 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)213.1kcal/molN/AHunter and Lias, 1998 
Quantity Value Units Method Reference Comment
Gas basicity205.5kcal/molN/AHunter and Lias, 1998 

References

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


Notes

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