Toluene

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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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas50.1 ± 1.1kJ/molReviewRoux, Temprado, et al., 2008There are sufficient high-quality literature values to make a good evaluation with a high degree of confidence. In general, the evaluated uncertainty limits are on the order of (0.5 to 2.5) kJ/mol.; DRB
Δfgas50.00 ± 0.63kJ/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Δfgas48.0kJ/molN/ASchmidlin, 1906Value computed using ΔfHliquid° value of 10.0 kj/mol from Schmidlin, 1906 and ΔvapH° value of 38.0 kj/mol from Prosen, Gilmont, et al., 1945.; DRB

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
69.85200.Draeger, 1985Recommended values agree better with experimental heat capacities than results of calculation [ Chao J., 1984]. All other statistically calculated values [ Pitzer K.S., 1943, Taylor W.J., 1946, Scott D.W., 1962] are in close agreement with selected ones, except for high temperatures.; GT
94.68273.15
103.7 ± 0.4298.15
104.4300.
139.9400.
170.8500.
196.2600.
217.0700.
234.3800.
248.9900.
261.21000.
271.81100.
280.81200.
288.51300.
295.21400.
301.01500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
130.08 ± 0.26371.20Scott D.W., 1962Please also see Montgomery J.B., 1942, Pitzer K.S., 1943, Taylor W.J., 1946.; GT
140.2390.
137.2 ± 1.3393.
138.87 ± 0.27396.20
146.4410.
149.16 ± 0.30427.20
149.4 ± 1.7428.
160.33 ± 0.32462.20
159.0 ± 1.7463.
171.46 ± 0.34500.20

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

Quantity Value Units Method Reference Comment
Tboil383.8 ± 0.2KAVGN/AAverage of 110 out of 132 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus178.1 ± 0.6KAVGN/AAverage of 24 out of 25 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple178.15KN/AScott, Guthrie, et al., 1962Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple178.00KN/AZiegler and Andrews, 1942Uncertainty assigned by TRC = 0.2 K; TRC
Ttriple177.9KN/AStull, 1937Uncertainty assigned by TRC = 0.2 K; TRC
Ttriple177.95KN/AKelley, 1929Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc593. ± 2.KAVGN/AAverage of 20 values; Individual data points
Quantity Value Units Method Reference Comment
Pc41. ± 1.barAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.316l/molN/ATsonopoulos and Ambrose, 1995 
Quantity Value Units Method Reference Comment
ρc3.17 ± 0.010mol/lN/ATsonopoulos and Ambrose, 1995 
ρc3.16mol/lN/AChirico and Steele, 1994Uncertainty assigned by TRC = 0.04 mol/l; TRC
ρc3.15mol/lN/AGoodwin, 1989Uncertainty assigned by TRC = 0.05 mol/l; TRC
ρc3.16mol/lN/ASteele, Chirico, et al., 1988Uncertainty assigned by TRC = 0.05 mol/l; TRC
ρc3.162mol/lN/ASimon, 1957Uncertainty assigned by TRC = 0.05 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap37. ± 3.kJ/molAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Δsub43.1kJ/molBLenchitz and Velicky, 1970AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
287.70.020Weast and Grasselli, 1989BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
33.18383.8N/AMajer and Svoboda, 1985 
35.7346.N/ALee and Holder, 1993Based on data from 331. to 496. K.; AC
40.6264.AStephenson and Malanowski, 1987Based on data from 210. to 279. K.; AC
34.4398.AStephenson and Malanowski, 1987Based on data from 383. to 445. K.; AC
33.2455.AStephenson and Malanowski, 1987Based on data from 440. to 531. K.; AC
33.3545.AStephenson and Malanowski, 1987Based on data from 530. to 592. K.; AC
38.9284.AStephenson and Malanowski, 1987Based on data from 273. to 295. K.; AC
37.0323.N/AStephenson and Malanowski, 1987Based on data from 308. to 386. K. See also Forziati, Norris, et al., 1949.; AC
33.5 ± 0.1380.CNatarajan and Viswanath, 1985AC
32.1 ± 0.1403.CNatarajan and Viswanath, 1985AC
29.4 ± 0.1441.CNatarajan and Viswanath, 1985AC
27.1 ± 0.1470.CNatarajan and Viswanath, 1985AC
24.0 ± 0.1505.CNatarajan and Viswanath, 1985AC
35.4333.N/AEubank, Cediel, et al., 1984AC
33.4373.N/AEubank, Cediel, et al., 1984AC
31.4413.N/AEubank, Cediel, et al., 1984AC
28.4453.N/AEubank, Cediel, et al., 1984AC
24.0493.N/AEubank, Cediel, et al., 1984AC
35.4360.N/ARivenq, 1975Based on data from 343. to 383. K.; AC
37.3318.N/AGaw and Swinton, 1968Based on data from 303. to 343. K.; AC
36.9303.N/AVan Ness, Soczek, et al., 1967Based on data from 288. to 348. K.; AC
35.65341.27VScott, Gutherie, et al., 1962low T and vapor flow calorimetry; ALS
37.8278.N/AMilazzo, 1956Based on data from 210. to 293. K.; AC
37.8301.N/AThomson, 1946Based on data from 286. to 362. K.; AC
37.0323.MMWillingham, Taylor, et al., 1945Based on data from 308. to 384. K.; AC
38.8288.N/APitzer and Scott, 1943Based on data from 273. to 323. K.; AC

Enthalpy of vaporization

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

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Temperature (K) A (kJ/mol) β Tc (K) Reference Comment
298. to 410.53.090.2774591.7Majer and Svoboda, 1985 

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
273.13 to 297.894.236791426.448-45.957Besley and Bottomley, 1974Coefficents calculated by NIST from author's data.
303. to 343.4.082451346.382-53.508Gaw and Swinton, 1968, 2Coefficents calculated by NIST from author's data.
420.00 to 580.004.544361738.1230.394Ambrose, Broderick, et al., 1967Coefficents calculated by NIST from author's data.
308.52 to 384.664.078271343.943-53.773Williamham, Taylor, et al., 1945 
273. to 323.4.141571377.578-50.507Pitzer and Scott, 1943Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
6.636178.15Scott, Guthrie, et al., 1962, 2DH
6.619177.95Kelley, 1929, 2DH
6.548178.0Ziegler and Andrews, 1942, 2DH
6.61178.Domalski and Hearing, 1996See also Southard and Andrews, 1930.; AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
37.25178.15Scott, Guthrie, et al., 1962, 2DH
37.20177.95Kelley, 1929, 2DH
36.79178.0Ziegler and Andrews, 1942, 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 Japan AIST/NIMC Database- Spectrum MS-NW- 67
NIST MS number 227551

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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.

Roux, Temprado, et al., 2008
Roux, M.V.; Temprado, M.; Chickos, J.S.; Nagano, Y., Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons, J. Phys. Chem. Ref. Data, 2008, 37, 4, 1855-1996. [all data]

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]

Schmidlin, 1906
Schmidlin, M.J., Recherches chimiques et thermochimiques sur la constitution des rosanilines, Ann. Chim. Phys., 1906, 1, 195-256. [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]

Chao J., 1984
Chao J., Chemical thermodynamic properties of toluene, o-, m- and p-xylenes, Thermochim. Acta, 1984, 72, 323-334. [all data]

Pitzer K.S., 1943
Pitzer K.S., The thermodynamics and molecular structure of benzene and its methyl derivatives, J. Am. Chem. Soc., 1943, 65, 803-829. [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]

Scott D.W., 1962
Scott D.W., Toluene: thermodynamic properties, molecular vibrations, and internal rotation, J. Phys. Chem., 1962, 66, 911-914. [all data]

Montgomery J.B., 1942
Montgomery J.B., The heat capacity of organic vapors. IV. Benzene, fluorobenzene, toluene, cyclohexane, methylcyclohexane and cyclohexene, J. Am. Chem. Soc., 1942, 64, 2375-2377. [all data]

Scott, Guthrie, et al., 1962
Scott, D.W.; Guthrie, G.B.; Messerly, J.F.; Todd, S.S.; Berg, W.T.; Hossenlopp, I.A.; McCullough, J.P., Toluene: Thermodynamic Propoerties, Molecular Vibrations, and Internal Rotation, J. Phys. Chem., 1962, 66, 911-4. [all data]

Ziegler and Andrews, 1942
Ziegler, W.T.; Andrews, D.H., The heat capacity of benzene-d6, J. Am. Chem. Soc., 1942, 64, 2482. [all data]

Stull, 1937
Stull, D.R., A Semi-micro Calorimeter for Measuring Heat Capacities at Low Temp., J. Am. Chem. Soc., 1937, 59, 2726. [all data]

Kelley, 1929
Kelley, K.K., The heat capacity of toluene from 14 deg K to 298 deg K. the entropy and the free energy of formation., J. Am. Chem. Soc., 1929, 51, 2738. [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]

Chirico and Steele, 1994
Chirico, R.D.; Steele, W.V., Reconciliation of Calorimetrically and Spectroscopically Derived Methyl Benzene. The Importance of the Third Virial Coefficient, Ind. Eng. Chem. Res., 1994, 33, 157-67. [all data]

Goodwin, 1989
Goodwin, R.D., Toluene thermophysical properties from 178 to 800 K at pressures to 1000 Bar, J. Phys. Chem. Ref. Data, 1989, 18, 1565-636. [all data]

Steele, Chirico, et al., 1988
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Smith, N.K., , Report, NIPPR-395, 1988. [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]

Lenchitz and Velicky, 1970
Lenchitz, Charles; Velicky, Rodolf W., Vapor pressure and heat of sublimation of three nitrotoluenes, J. Chem. Eng. Data, 1970, 15, 3, 401-403, https://doi.org/10.1021/je60046a022 . [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]

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]

Lee and Holder, 1993
Lee, Chang Ha; Holder, Gerald D., Vapor-liquid equilibria in the systems toluene/naphthalene and cyclohexane/naphthalene, J. Chem. Eng. Data, 1993, 38, 2, 320-323, https://doi.org/10.1021/je00010a034 . [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]

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]

Natarajan and Viswanath, 1985
Natarajan, Govindarajan; Viswanath, Dabir S., Enthalpy of vaporization and vapor pressure of benzene, toluene, p-xylene, and tetralin between 1 and 16 bar, J. Chem. Eng. Data, 1985, 30, 2, 137-140, https://doi.org/10.1021/je00040a001 . [all data]

Eubank, Cediel, et al., 1984
Eubank, P.T.; Cediel, L.E.; Holste, J.C.; Hall, K.R., Enthalpies for toluene and methylcyclohexane in the fluid state, J. Chem. Eng. Data, 1984, 29, 389-393. [all data]

Rivenq, 1975
Rivenq, F., Bull. Soc. Chim. Fr., 1975, 1, 2433. [all data]

Gaw and Swinton, 1968
Gaw, W.J.; Swinton, F.L., Thermodynamic properties of binary systems containing hexafluorobenzene. Part 4.?Excess Gibbs free energies of the three systems hexafluorobenzene + benzene, touene, and p-xylene, Trans. Faraday Soc., 1968, 64, 2023, https://doi.org/10.1039/tf9686402023 . [all data]

Van Ness, Soczek, et al., 1967
Van Ness, Hendrick C.; Soczek, C.A.; Peloquin, G.L.; Machado, R.L., Thermodynamic excess properties of three alcohol-hydrocarbon systems, J. Chem. Eng. Data, 1967, 12, 2, 217-224, https://doi.org/10.1021/je60033a017 . [all data]

Scott, Gutherie, et al., 1962
Scott, D.W.; Gutherie, G.B.; Messerly, J.F.; Todd, S.S.; Berg, W.T.; Hossenlopp, I.A.; McCullough, J.P., Toluene: Thermodynamic properties, molecular vibrations, and internal rotation, J. Phys. Chem., 1962, 66, 911. [all data]

Milazzo, 1956
Milazzo, G., Ann. Chim. (Rome), 1956, 46, 1105. [all data]

Thomson, 1946
Thomson, George Wm., The Antoine Equation for Vapor-pressure Data., Chem. Rev., 1946, 38, 1, 1-39, https://doi.org/10.1021/cr60119a001 . [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]

Pitzer and Scott, 1943
Pitzer, K.S.; Scott, D.W., The thermodynamics and molecular structure of benzene and its methyl derivatives, J. Am. Chem. Soc., 1943, 65, 803-829. [all data]

Besley and Bottomley, 1974
Besley, L.M.; Bottomley, G.A., Vapour Pressure of Toluene from 273.15 to 298.15 K, J. Chem. Thermodyn., 1974, 6, 6, 577-580, https://doi.org/10.1016/0021-9614(74)90045-7 . [all data]

Gaw and Swinton, 1968, 2
Gaw, W.J.; Swinton, F.L., Thermodynamic Properties of Binary Systems Containing Hexafluorobenzene. Part 3. Excess Gibbs Free Energy of the System Hexafluorobenzene + Cyclohexane, Trans. Faraday Soc., 1968, 64, 637-647, https://doi.org/10.1039/tf9686400637 . [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]

Scott, Guthrie, et al., 1962, 2
Scott, D.W.; Guthrie, G.B.; Messerly, J.F.; Todd, S.S.; Berg, W.T.; Hossenlopp, I.A.; McCullough, J.P., Toluene: thermodynamic properties, molecular vibrations, and internal rotation, J. Phys. Chem., 1962, 66, 911-914. [all data]

Kelley, 1929, 2
Kelley, K.K., The heat capacity of toluene from 14K to 298K. The entropy and the free energy of formation, J. Am. Chem. Soc., 1929, 51, 2738-2741. [all data]

Ziegler and Andrews, 1942, 2
Ziegler, W.T.; Andrews, D.H., The heat capacity of benzene-d6, J. Am. Chem. Soc., 1942, 64, 2482-2485. [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]

Southard and Andrews, 1930
Southard, John C.; Andrews, Donald H., The heat capacities of organic compounds at low temperatures. iii. an adiabatic calorimeter for heat capacities at low temperatures, Journal of the Franklin Institute, 1930, 209, 3, 349-360, https://doi.org/10.1016/S0016-0032(30)90040-3 . [all data]


Notes

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