Ethylbenzene

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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 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
Δfgas7.12 ± 0.20kcal/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Δfgas11.7 ± 0.96kcal/molCcbN/AValue computed using ΔfHliquid° from missing citation and ΔvapH° value of 10.1 kcal/mol from missing citation. recalculated with modern CO2,H2O thermo; estimated uncertainty (NOTE all values in source also have wrong sign); DRB
Δfgas16.6kcal/molN/AMoureu and Andre, 1914Value computed using ΔfHliquid° value of 27.0 kj/mol from Moureu and Andre, 1914 and ΔvapH° value of 42.3 kj/mol from Prosen, Gilmont, et al., 1945.; DRB
Quantity Value Units Method Reference Comment
gas86.2 ± 0.1cal/mol*KN/AMiller A., 1978S(298.16 K)=361.5 J/mol*K was obtained from earlier experimental data [ Guttman L., 1943].; GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
10.6050.Thermodynamics Research Center, 1997Recommended values are in good agreement with other statistically calculated data [ Miller A., 1978, Taylor W.J., 1946].; GT
13.80100.
17.29150.
21.16200.
27.935273.15
30.449298.15
30.638300.
40.619400.
49.374500.
56.585600.
62.502700.
67.419800.
71.551900.
75.0571000.
78.0501100.
80.6091200.
82.8111300.
84.7061400.
86.3461500.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
38.06 ± 0.19373.15Hossenlopp I.A., 1981Heat capacities determined from acoustical measurements [ Colgate S.O., 1990] (124.98, 138.21, 158.84, and 173.88 J/mol*K at 298.15, 323.15, 373.15, and 408.15 K, respectively) are slightly lower than calorimetric ones. Please also see Scott R.B., 1945.; GT
39.257 ± 0.079385.65
40.452 ± 0.081398.15
42.772 ± 0.086423.15
45.000 ± 0.091448.15
47.168 ± 0.093473.15
49.221 ± 0.098498.15
51.15 ± 0.10523.15

Phase change data

Go To: Top, Gas phase thermochemistry 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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
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
Tboil409.3 ± 0.4KAVGN/AAverage of 79 out of 96 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus179. ± 2.KAVGN/AAverage of 15 out of 16 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple178.15KN/AScott and Brickwedde, 1945Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple178.KN/AHuffman, Parks, et al., 1930Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Tc617. ± 2.KAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Pc35.9 ± 0.9atmAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.374l/molN/ATsonopoulos and Ambrose, 1995 
Quantity Value Units Method Reference Comment
ρc2.68 ± 0.010mol/lN/ATsonopoulos and Ambrose, 1995 
ρc2.670mol/lN/ASimon, 1957Uncertainty assigned by TRC = 0.04 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap10. ± 1.kcal/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
8.501409.3N/AMajer and Svoboda, 1985 
10.155294.01N/AScott and Brickwedde, 1945, 2DH
9.99313.AStephenson and Malanowski, 1987Based on data from 298. to 420. K.; AC
8.84424.AStephenson and Malanowski, 1987Based on data from 409. to 459. K.; AC
8.56472.AStephenson and Malanowski, 1987Based on data from 457. to 554. K.; AC
8.48564.AStephenson and Malanowski, 1987Based on data from 549. to 617. K.; AC
9.70335.N/APaul, Krug, et al., 1986Based on data from 320. to 400. K.; AC
9.68 ± 0.02328.CSvoboda, Charvátová, et al., 1982AC
9.44 ± 0.02343.CSvoboda, Charvátová, et al., 1982AC
9.23 ± 0.02358.CSvoboda, Charvátová, et al., 1982AC
9.56345.MMWillingham, Taylor, et al., 1945Based on data from 330. to 410. K. See also Forziati, Norris, et al., 1949.; AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kcal/mol) β Tc (K) Reference Comment
295. to 437.13.940.2823617.1Majer and Svoboda, 1985 

Entropy of vaporization

ΔvapS (cal/mol*K) Temperature (K) Reference Comment
34.54294.01Scott and Brickwedde, 1945, 2DH

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
420.00 to 600.004.399651695.026-23.698Ambrose, Broderick, et al., 1967Coefficents calculated by NIST from author's data.
329.74 to 410.274.069171419.315-60.539Williamham, Taylor, et al., 1945 

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.1945178.15Scott and Brickwedde, 1945, 2DH
2.190178.17Guthrie, Spitzer, et al., 1944DH
2.19178.2Domalski and Hearing, 1996AC
2.190178.0Huffman, Parks, et al., 1930, 2DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
12.32178.15Scott and Brickwedde, 1945, 2DH
12.29178.17Guthrie, Spitzer, et al., 1944DH
12.30178.0Huffman, Parks, et al., 1930, 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:


Mass spectrum (electron ionization)

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

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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, 1990.
NIST MS number 114918

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References

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

Prosen, Gilmont, et al., 1945
Prosen, E.J.; Gilmont, R.; Rossini, F.D., Heats of combustion of benzene, toluene, ethyl-benzene, o-xylene, m-xylene, p-xylene, n-propylbenzene, and styrene, J. Res. NBS, 1945, 34, 65-70. [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]

Moureu and Andre, 1914
Moureu, C.; Andre, E., Thermochimie des composes acetyleniques, Ann. Chim. Phys., 1914, 1, 113-145. [all data]

Miller A., 1978
Miller A., Chemical thermodynamic properties of ethylbenzene, J. Chem. Phys., 1978, 68, 1317-1319. [all data]

Guttman L., 1943
Guttman L., Jr., The thermodynamics of styrene (phenylethylene), including equilibrium of formation from ethylbenzene, J. Am. Chem. Soc., 1943, 65, 1246-1247. [all data]

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]

Taylor W.J., 1946
Taylor W.J., Heats, equilibrium constants, and free energies of formation of the alkylbenzenes, J. Res. Nat. Bur. Stand., 1946, 37, 95-122. [all data]

Hossenlopp I.A., 1981
Hossenlopp I.A., Vapor heat capacities and enthalpies of vaporization of four aromatic and/or cycloalkane hydrocarbons, J. Chem. Thermodyn., 1981, 13, 423-428. [all data]

Colgate S.O., 1990
Colgate S.O., Acoustical determination of ideal gas heat capacities of three C-8 compounds, Fluid Phase Equilib., 1990, 60, 191-203. [all data]

Scott R.B., 1945
Scott R.B., Specific heats of gaseous 1,3-butadiene, isobutene, styrene, and ethylbenzene, J. Res. Nat. Bur. Stand., 1945, 34, 243-254. [all data]

Scott and Brickwedde, 1945
Scott, R.B.; Brickwedde, F.G., Thermodynamic Properties of Solid and Liquid Ethylbenzene From 0 to 300 K, J. Res. Natl. Bur. Stand. (U. S.), 1945, 35, 501-12. [all data]

Huffman, Parks, et al., 1930
Huffman, H.M.; Parks, G.S.; Daniels, A.C., Thermal Data on Organic Compounds: VII The Heat Capacities, Entropies and Free Energies of Twelve Aromatic Hydrocarbons, J. Am. Chem. Soc., 1930, 52, 1547-58. [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]

Simon, 1957
Simon, M., Methods and Apparatus Used at the Bureau of Physicochemical Standards XV. Critical Constants and Straight-Line Diameters of Ten Hydrocarbons, Bull. Soc. Chim. Belg., 1957, 66, 375-81. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Scott and Brickwedde, 1945, 2
Scott, R.B.; Brickwedde, F.G., Thermodynamic properties of solid and liquid ethylbenzene from 0 to 300K, J. Res., 1945, NBS 35, 501-512. [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]

Paul, Krug, et al., 1986
Paul, Hanns-Ingolf; Krug, Joseph; Knapp, Helmut, Measurements of VLE, hE and vE for binary mixtures of n-alkanes with n-alkylbenzenes, Thermochimica Acta, 1986, 108, 9-27, https://doi.org/10.1016/0040-6031(86)85073-0 . [all data]

Svoboda, Charvátová, et al., 1982
Svoboda, Václav; Charvátová, Vladimíra; Majer, Vladimír; Hynek, Vladimír, Determination of heats of vaporization and some other thermodynamic properties for four substituted hydrocarbons, Collect. Czech. Chem. Commun., 1982, 47, 2, 543-549, https://doi.org/10.1135/cccc19820543 . [all data]

Willingham, Taylor, et al., 1945
Willingham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor pressures and boiling points of some paraffin, alkylcyclopentane, alkylcyclohexane, and alkylbenzene hydrocarbons, J. RES. NATL. BUR. STAN., 1945, 35, 3, 219-17, https://doi.org/10.6028/jres.035.009 . [all data]

Forziati, Norris, et al., 1949
Forziati, Alphonse F.; Norris, William R.; Rossini, Frederick D., Vapor pressures and boiling points of sixty API-NBS hydrocarbons, J. RES. NATL. BUR. STAN., 1949, 43, 6, 555-17, https://doi.org/10.6028/jres.043.050 . [all data]

Ambrose, Broderick, et al., 1967
Ambrose, D.; Broderick, B.E.; Townsend, R., The Vapour Pressures Above the Normal Boiling Point and the Critical Pressures of Some Aromatic Hydrocarbons, J. Chem. Soc. A:, 1967, 633-641, https://doi.org/10.1039/j19670000633 . [all data]

Williamham, Taylor, et al., 1945
Williamham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor Pressures and Boiling Points of Some Paraffin, Alkylcyclopentane, Alkylcyclohexane, and Alkylbenzene Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1945, 35, 3, 219-244, https://doi.org/10.6028/jres.035.009 . [all data]

Guthrie, Spitzer, et al., 1944
Guthrie, G.B., Jr.; Spitzer, R.W.; Huffman, H.M., Thermal data. XVIII. The heat capacity, heat of fusion, entropy and free energy of ethylbenzene, J. Am. Chem. Soc., 1944, 66, 2120-2121. [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]

Huffman, Parks, et al., 1930, 2
Huffman, H.M.; Parks, G.S.; Daniels, A.C., Thermal data on organic compounds. VII. The heat capacities, entropies and free energies of twelve aromatic hydrocarbons, J. Am. Chem. Soc., 1930, 52, 1547-1558. [all data]


Notes

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