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1,2,3-Benzenetriol

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change 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
Deltafgas-434.2 ± 1.1kJ/molCcbRibeiro Da Silva, Ribeiro Da Silva, et al., 1986 

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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafsolid-551.1 ± 0.9kJ/molCcbRibeiro Da Silva, Ribeiro Da Silva, et al., 1986 
Quantity Value Units Method Reference Comment
Deltacsolid-2667.4 ± 0.5kJ/molCcbRibeiro Da Silva, Ribeiro Da Silva, et al., 1986Corresponding «DELTA»fsolid = -551.2 kJ/mol (simple calculation by NIST; no Washburn corrections)
Deltacsolid-2586.kJ/molCcbBarker, 1925Corresponding «DELTA»fsolid = -632.6 kJ/mol (simple calculation by NIST; no Washburn corrections)

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
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil582.2KN/AWeast and Grasselli, 1989BS
Tboil582.15KN/APerkin, 1896Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Tfus407.KN/ARai and George, 1992Crystal phase 1 phase; Uncertainty assigned by TRC = 1. K; TRC
Tfus398.65KN/APerkin, 1896Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Deltasub104.kJ/molGSVerevkin and Schick, 2004Based on data from 326. - 370. K.; AC
Deltasub116.9 ± 0.6kJ/molCRibeiro Da Silva, Ribeiro Da Silva, et al., 1986ALS
Deltasub116.9kJ/molN/ARibeiro Da Silva, Ribeiro Da Silva, et al., 1986DRB
Deltasub116.9 ± 0.6kJ/molCRibeiro Da Silva, Ribeiro Da Silva, et al., 1986AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
444.20.016Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
69.5440.AStephenson and Malanowski, 1987Based on data from 425. - 582. K. See also von Terres, Gebert, et al., 1955.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
450.5 - 582.6.202153454.794-23.348von Terres, Gebert, et al., 1955, 2Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Reference Comment
89.1387.Hirsbrunner, 1934Based on data from 377. - 398. K.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
25.9405.6Verevkin and Schick, 2004AC
18.55407.2Rai and George, 1992, 2AC

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), UV/Visible spectrum, Gas Chromatography, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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 NIST Mass Spectrometry Data Center
NIST MS number 352473

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 Bernauer, 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. 3025
Instrument n.i.g.
Melting point 133
Boiling point 309

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryVF-5MS1385.7Tret'yakov, 200830. m/0.25 mm/0.25 «mu»m, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-11329.Park, Lee, et al., 200460. m/0.32 mm/0.25 «mu»m, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
CapillaryDB-11329.Park, Lee, et al., 200460. m/0.32 mm/0.25 «mu»m, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
CapillaryDB-11341.Park, Lee, et al., 200460. m/0.32 mm/0.25 «mu»m, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min

References

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

Ribeiro Da Silva, Ribeiro Da Silva, et al., 1986
Ribeiro Da Silva, M.D.M.C.; Ribeiro Da Silva, M.A.V.; Pilcher, G., Enthalpies of combustion of the three trihydroxybenzenes and of 3-methoxycatechol and 4-nitrocatechol, J. Chem. Thermodyn., 1986, 18, 295-300. [all data]

Barker, 1925
Barker, M.F., Calorific value and constitution, J. Phys. Chem., 1925, 29, 1345-1363. [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]

Perkin, 1896
Perkin, W.H., LXIX. On Magnetic Rotatory Power, especially of Aromatic Compounds, J. Chem. Soc., 1896, 69, 1025-1257. [all data]

Rai and George, 1992
Rai, U.S.; George, S., A physicochemical study on organic eutectics and addition compound; benzidine-pyrogallol system, Can. J. Chem., 1992, 70, 2869-74. [all data]

Verevkin and Schick, 2004
Verevkin, Sergey P.; Schick, Christoph, Determination of vapor pressures, enthalpies of sublimation, and enthalpies of fusion of benzenetriols, Thermochimica Acta, 2004, 415, 1-2, 35-42, https://doi.org/10.1016/j.tca.2003.09.011 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

von Terres, Gebert, et al., 1955
von Terres, E.; Gebert, F.; Hulsemann, H.; Petereit, H.; Toepsch, H.; Ruppert, W., Brennst.-Chem., 1955, 36, 272. [all data]

von Terres, Gebert, et al., 1955, 2
von Terres, E.; Gebert, F.; Hulsemann, H.; Petereit, H.; Toepsch, H.; Ruppert, W., Zur Kenntnis der physikalisch-chemischen Grundlagen der Gewinnung und Zerlegung der Phenolfraktionen von Steinkohlenteer und Braunkohlenschwelteer. IV. Mitteilung Die Dampfdrucke von Phenol und Phenolderivaten, Brennst.-Chem., 1955, 36, 272-274. [all data]

Hirsbrunner, 1934
Hirsbrunner, H., Uber das gleichgewicht der thermischen dissoziation der salicylsaure, Helv. Chim. Acta, 1934, 17, 477-504. [all data]

Rai and George, 1992, 2
Rai, U.S.; George, Santhi, A physicochemical study on organic eutectics and addition compound; benzidine--pyrogallol system, Can. J. Chem., 1992, 70, 12, 2869-2874, https://doi.org/10.1139/v92-366 . [all data]

Bernauer, 1954
Bernauer, K., Zusammenhange zwischen konstitution, sterischen verhaltnissen und ultraviolett-spektren bei derivaten des brevifolins, Justus Liebigs Ann. Chem., 1954, 588, 230-238. [all data]

Tret'yakov, 2008
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2008. [all data]

Park, Lee, et al., 2004
Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 2004, 19, 4, 287-292, https://doi.org/10.1002/ffj.1345 . [all data]


Notes

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