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Benzene, 1,2,4,5-tetramethyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-47.1 ± 1.9kJ/molCcbColomina, Jimenez, et al., 1989see Boned, Colomina, et al., 1964; ALS
Deltafgas-46.9 ± 1.8kJ/molCcbDraeger, 1985Unpublished measurments of W.D.Good; ALS
Deltafgas-45.3kJ/molN/AGood, 1975Value computed using «DELTA»fHsolid° value of -119.9±1.3 kj/mol from Good, 1975 and «DELTA»subH° value of 74.6 kj/mol from Colomina, Jimenez, et al., 1989.; DRB

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
139.2200.Draeger, 1985There is an appreciable difference between values of S(T) and Cp(T) for tetra-, penta-, and hexamethylbenzene from earlier statistical thermodynamics calculation [ Hastings S.H., 1957] and those obtained by [ Draeger, 1985] (up to 5, 9, and 16 J/mol*K, respectively). Results [ Draeger, 1985] are more reliable and they agree with experimental data for hexamethylbenzene.; GT
171.6273.15
183.1 ± 0.4298.15
184.0300.
230.7400.
273.9500.
311.4600.
343.2700.
370.4800.
393.7900.
413.71000.
430.81100.
445.61200.
458.31300.
469.31400.
478.81500.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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
Deltafliquid-98.7 ± 3.0kJ/molCcbProsen, Johnson, et al., 1946ALS
Quantity Value Units Method Reference Comment
Deltacliquid-5837.3 ± 3.0kJ/molCcbProsen, Johnson, et al., 1946Corresponding «DELTA»fliquid = -98.58 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-5809.1 ± 5.9kJ/molCcbBanse and Parks, 1933Reanalyzed by Cox and Pilcher, 1970, Original value = -5805.05 kJ/mol; Corresponding «DELTA»fliquid = -126.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid245.6J/mol*KN/AHuffman, Parks, et al., 1931Extrapolation below 90 K, 76.69 J/mol*K.; DH
Quantity Value Units Method Reference Comment
Deltafsolid-121.7 ± 1.9kJ/molCcbColomina, Jimenez, et al., 1989see Boned, Colomina, et al., 1964; ALS
Deltafsolid-119.9 ± 1.3kJ/molCcbGood, 1975ALS
Quantity Value Units Method Reference Comment
Deltacsolid-5814.2 ± 1.4kJ/molCcbColomina, Jimenez, et al., 1989see Boned, Colomina, et al., 1964; Corresponding «DELTA»fsolid = -121.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-5816.1 ± 1.2kJ/molCcbGood, 1975Corresponding «DELTA»fsolid = -119.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
275.7353.Kurbatov, 1947T = 80 to 193°C, mean Cp, three temperatures.; DH
220.1298.1Eibert, 1944T = 25 to 200°C, equations only in t°C. Cp(c) = 0.3662 + 0.001033t cal/g*K (25 to 45°C); Cp(liq) = 0.424 + 0.000589t cal/g*K (79 to 200°C).; DH
215.1297.1Huffman, Parks, et al., 1931T = 92 to 297.1 K. Value is unsmoothed experimental datum.; DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
204.02298.15Colomina, Jimenez, et al., 1989DH
215.6303.15Ferry and Thomas, 1933T = 303 to 393 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, 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.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil470. ± 4.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus352.6 ± 0.9KAVGN/AAverage of 16 values; Individual data points
Quantity Value Units Method Reference Comment
Tc676.KN/ATsonopoulos and Ambrose, 1995 
Tc675.65KN/AGuye and Mallet, 1902Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Pc29.barN/ATsonopoulos and Ambrose, 1995 
Pc28.979barN/AGuye and Mallet, 1902Uncertainty assigned by TRC = 1.5199 bar; TRC
Quantity Value Units Method Reference Comment
Deltasub73. ± 3.kJ/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
47.7 ± 0.3375.DMBlok, van Genderen, et al., 2001Based on data from 363. - 381. K.; AC
49.4368.AStephenson and Malanowski, 1987Based on data from 353. - 500. K.; 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
318. - 469.12.9204908.263-160.447Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
71.3333.ABalson, Denbigh, et al., 1947Based on data from 318. - 348. K.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
20.88352.4Domalski and Hearing, 1996AC
20.880352.4Eibert, 1944DH
21.340352.05Ferry and Thomas, 1933DH

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
59.3352.4Eibert, 1944DH

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), 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

Gas Phase Spectrum

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IR spectrum
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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 Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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

Spectrum

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Mass spectrum
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Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

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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-1697
NIST MS number 229182

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.


References

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

Colomina, Jimenez, et al., 1989
Colomina, M.; Jimenez, P.; Roux, M.V.; Turrion, C., Thermochemical properties of 1,2,4,5-tetramethylbenzene, pentamethylbenzene, and hexamethylbenzene, J. Chem. Thermodyn., 1989, 21, 275-281. [all data]

Boned, Colomina, et al., 1964
Boned, M.L.; Colomina, M.; Perez-Ossorio, R.; Turrion, C., Investigaciones termoquimicas sobre los polimetilbencenos superiores, Anal. Fisc. Quim. B, 1964, 60, 459-468. [all data]

Draeger, 1985
Draeger, J.A., The methylbenzenes II. Fundamental vibrational shifts, statistical thermodynamic functions, and properties of formation, J. Chem. Thermodyn., 1985, 17, 263-275. [all data]

Good, 1975
Good, W.D., The standard enthalpies of combustion and formation of n-butylbenzene, the dimethylethylbenzenes, and the tetramethylbenzenes in the condensed state, J. Chem. Thermodyn., 1975, 7, 49-59. [all data]

Hastings S.H., 1957
Hastings S.H., Thermodynamic properties of selected methylbenzenes from 0 to 1000 K, J. Phys. Chem., 1957, 61, 730-735. [all data]

Prosen, Johnson, et al., 1946
Prosen, E.J.; Johnson, W.H.; Rossini, F.D., Heats of combustion and formation at 25°C of the alkylbenzenes through C10H14, and of the higher normal monoalkylbenzenes, J. Res. NBS, 1946, 36, 455-461. [all data]

Banse and Parks, 1933
Banse, H.; Parks, G.S., Thermal data on organic compounds. XII. The heats of combustion of nine hydrocarbons, J. Am. Chem. Soc., 1933, 55, 3223-3227. [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]

Huffman, Parks, et al., 1931
Huffman, H.M.; Parks, G.S.; Barmore, M., Thermal data on organic compounds. X. Further studies on the heat capacities, entropies and free energies of hydrocarbons, J. Am. Chem. Soc., 1931, 53, 3876-3888. [all data]

Kurbatov, 1947
Kurbatov, V.Ya., Specific heat of liquids. I. Specific heat of benzenoid hydrocarbons, Zhur. Obshch. Khim., 1947, 17, 1999-2003. [all data]

Eibert, 1944
Eibert, J., Thesis Washington University (St. Louis), 1944. [all data]

Ferry and Thomas, 1933
Ferry, J.D.; Thomas, S.B., Some heat capacity data for durene, pentamethylbenzene, stilbene, and dibenzyl, J. Phys. Chem., 1933, 37, 253-255. [all data]

Tsonopoulos and Ambrose, 1995
Tsonopoulos, C.; Ambrose, D., Vapor-Liquid Critical Properties of Elements and Compounds. 3. Aromatic Hydrocarbons, J. Chem. Eng. Data, 1995, 40, 547-558. [all data]

Guye and Mallet, 1902
Guye, P.A.; Mallet, E., Measurement of Critical Constants, Arch. Sci. Phys. Nat., 1902, 13, 274-296. [all data]

Blok, van Genderen, et al., 2001
Blok, Jacobus G.; van Genderen, Aad C.G.; van der Linde, Peter R.; Oonk, Harry A.J., Vapour pressures of crystalline 1,2,4,5-tetrachlorobenzene, and crystalline and liquid 1,3,5-trichlorobenzene and 1,2,4,5-tetramethylbenzene, The Journal of Chemical Thermodynamics, 2001, 33, 9, 1097-1106, https://doi.org/10.1006/jcht.2000.0819 . [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]

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]

Balson, Denbigh, et al., 1947
Balson, E.W.; Denbigh, K.G.; Adam, N.K., Studies in vapour pressure measurement. Part I.?The vapour pressure of ???-dichlorethyl sulphide (mustard gas), Trans. Faraday Soc., 1947, 43, 42, https://doi.org/10.1039/tf9474300042 . [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]


Notes

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