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p-Benzoquinone, 2,3,5,6-tetrachloro-

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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-71.2kcal/molCcbSjostrom, 1936At 318 K; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-518.9 ± 2.0kcal/molCcbSmith, Bjellerup, et al., 1953Reanalyzed by Cox and Pilcher, 1970, Original value = -521. ± 2. kcal/mol; ALS
Deltacsolid-515.3kcal/molCcbSjostrom, 1936At 318 K; ALS
Deltacsolid-517.7kcal/molCcbSwietoslawski and Starczedska, 1925ALS
Quantity Value Units Method Reference Comment
solid,1 bar61.76cal/mol*KN/AChihara and Masukane, 1973crystaline, I phase; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
46.32298.15Chihara and Masukane, 1973crystaline, I phase; T = 11 to 300 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
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
Tfus568.13KN/ADonnelly, Drewes, et al., 1990Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Deltasub23.600kcal/molVCoolidge and Coolidge, 1927ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Reference Comment
21.2358.Stull, 1947Based on data from 343. - 435. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
343.8 - 435.810.243554283.338-17.558Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
23.6 ± 2.0333. - 356.QFCoolidge and Coolidge, 1927See also Jones, 1960 and Cox and Pilcher, 1970, 2.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
7.378567.2Acree, 1991AC

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.009192.crystaline, IIcrystaline, IChihara and Masukane, 1973Lambda transition, 70 to 100 K.; DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.192.crystaline, IIcrystaline, IChihara and Masukane, 1973Lambda; DH

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
B - John E. Bartmess

Electron affinity determinations

EA (eV) Method Reference Comment
2.78 ± 0.10TDEqHeinis, Chowdhury, et al., 1988«DELTA»Gea(423 K) = -62.6 kcal/mol; «DELTA»Sea (estimated) = -3.5 eu. Bound excited states: Brinkman, Gunther, et al., 1994; B
2.754 ± 0.048IMREFukuda and McIver, 1985«DELTA»Gea(355 K) = -62.3 kcal/mol; «DELTA»Sea =-3.5, est. from data in Heinis, Chowdhury, et al., 1988; B
2.76 ± 0.20NBIECooper, Frey, et al., 1978B
2.45 ± 0.26SIFarragher and Page, 1966The Magnetron method, lacking mass analysis, is not considered reliable.; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.74PESato, Seki, et al., 1981LLK
9.90 ± 0.05PEDougherty and McGlynn, 1977Vertical 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: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner COBLENTZ SOC.
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin DOW CHEMICAL COMPANY
Source reference COBLENTZ NO. 05793
Date 1963/01/29
Name(s) 2,3,5,6-tetrachlorobenzo-1,4-quinone
State SOLID (SPLIT MULL)
SPECTRAL FEATURE AT 1340 CM-1 IS PROBABLY AN ARTIFACT CAUSED BY GRATING CHANGE
Instrument DOW KBr FOREPRISM-GRATING
Instrument parameters BLAZED AT 3.5, 12.0, 20.0 MICRON AND CHANGED AT 5.0, 7.5, 14.9 MICRON
Resolution 2
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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 Japan AIST/NIMC Database- Spectrum MS-NW-1394
NIST MS number 233499

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, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, 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 Perkampus and Braunschweig, 1966
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. 19949
Instrument Zeiss PMQ II
Melting point 292

References

Go To: Top, 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.

Sjostrom, 1936
Sjostrom, Av.G., De klorsubstituerade kinonernas och hydrokinonernas termokemi, Svensk. Kim. Tidr., 1936, 48, 121-124. [all data]

Smith, Bjellerup, et al., 1953
Smith, L.; Bjellerup, L.; Krook, S.; Westermark, H., Heats of combustion of organic chloro compounds determined by the "quartz wool" method, Acta Chem. Scand., 1953, 7, 65. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Swietoslawski and Starczedska, 1925
Swietoslawski, W.; Starczedska, H., Correction des donnees thermochimiques de M.A. Valeur, J. Chem. Phys., 1925, 22, 399-401. [all data]

Chihara and Masukane, 1973
Chihara, H.; Masukane, K., Heat capacity of solid tetrachloro-p-benzoquinone(chloranil) between 11 and 300K. Phase transitions at 92K, J. Chem. Phys., 1973, 59, 5397-5403. [all data]

Donnelly, Drewes, et al., 1990
Donnelly, J.R.; Drewes, L.A.; Johnson, R.L.; Munslow, W.D.; Knapp, K.K.; Sovocool, G.W., Purity and heat of fusion data for environmental standards as determined by differential scanning calorimetry, Thermochim. Acta, 1990, 167, 2, 155, https://doi.org/10.1016/0040-6031(90)80476-F . [all data]

Coolidge and Coolidge, 1927
Coolidge, A.S.; Coolidge, M.S., The sublimation pressures of substituted quinones and hydroquinones, J. Am. Chem. Soc., 1927, 49, 100-104. [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Jones, 1960
Jones, A.H., Sublimation Pressure Data for Organic Compounds., J. Chem. Eng. Data, 1960, 5, 2, 196-200, https://doi.org/10.1021/je60006a019 . [all data]

Cox and Pilcher, 1970, 2
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press Inc., London, 1970, 643. [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Heinis, Chowdhury, et al., 1988
Heinis, T.; Chowdhury, S.; Scott, S.L.; Kebarle, P., Electron Affinities of Benzo-, Naphtho-, and Anthraquinones Determined from Gas-Phase Equilibria Measurements, J. Am. Chem. Soc., 1988, 110, 2, 400, https://doi.org/10.1021/ja00210a015 . [all data]

Brinkman, Gunther, et al., 1994
Brinkman, E.A.; Gunther, E.; Schafer, O.; Brauman, J.I., Bound Excited Electronic States of Anions, J. Chem. Phys., 1994, 100, 3, 1840, https://doi.org/10.1063/1.466535 . [all data]

Fukuda and McIver, 1985
Fukuda, E.K.; McIver, R.T., Jr., Relative electron affinities of substituted benzophenones, nitrobenzenes, and quinones. [Anchored to EA(SO2) from 74CEL/BEN], J. Am. Chem. Soc., 1985, 107, 2291. [all data]

Cooper, Frey, et al., 1978
Cooper, C.D.; Frey, W.F.; Compton, R.N., Negative ion properties of fluoranil, chloranil, and bromanil: Electron affinities, J. Chem. Phys., 1978, 69, 2367. [all data]

Farragher and Page, 1966
Farragher, A.L.; Page, F.M., Experimental Determination of Electron Affinities. Part 9. - Benzoquinone, Chloranil and Related Compounds, Trans. Farad. Soc., 1966, 62, 3072, https://doi.org/10.1039/tf9666203072 . [all data]

Sato, Seki, et al., 1981
Sato, N.; Seki, K.; Inokuchi, H., Polarization energies of organic solids determined by ultraviolet photoelectron spectroscopy, J. Chem. Soc. Faraday Trans. 2, 1981, 77, 1621. [all data]

Dougherty and McGlynn, 1977
Dougherty, D.; McGlynn, S.P., Photoelectron spectroscopy of carbonyls. 1,4-Benzoquinones, J. Am. Chem. Soc., 1977, 99, 3234. [all data]

Perkampus and Braunschweig, 1966
Perkampus, H.-H.; Braunschweig, T.H., UV atlas of organic compouds, 1966, 1, B8/5. [all data]


Notes

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