Benzene, 1,2,4-trimethyl-

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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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-13.9 ± 1.1kJ/molCcbJohnson, Prosen, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Quantity Value Units Method Reference Comment
gas395.76 ± 0.63J/mol*KN/APutnam W.E., 1957GT

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
113.1200.Draeger, 1985Discrepancies with other statistically calculated values [ Taylor W.J., 1946, Hastings S.H., 1957, Thermodynamics Research Center, 1997] amount up to 5 J/mol*K in S(T) and Cp(T).; GT
143.3273.15
154.1 ± 0.4298.15
155.0300.
198.5400.
238.0500.
271.7600.
300.2700.
324.3800.
344.8900.
362.31000.
377.31100.
390.21200.
401.41300.
411.01400.
419.31500.

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
Δfliquid-61.9 ± 1.1kJ/molCcbJohnson, Prosen, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Quantity Value Units Method Reference Comment
Δcliquid-5194.8 ± 1.0kJ/molCcbJohnson, Prosen, et al., 1945Hf by Prosen, Johnson, et al., 1946; Corresponding Δfliquid = -61.80 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-5190.6kJ/molCcbRichards and Barry, 1915At 291 K; Corresponding Δfliquid = -66.0 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid283.38J/mol*KN/APutnam and Kilpatrick, 1957DH
liquid283.3J/mol*KN/AHuffman, Parks, et al., 1931Extrapolation below 90 K, 69.79 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
213.11298.15Wilhelm, Inglese, et al., 1987DH
212.1295.99Andolenko and Grigor'ev, 1979T = 293 to 430 K. Unsmoothed experimental datum given as 1.765 kJ/kg*K.; DH
214.97298.15Putnam and Kilpatrick, 1957T = 15 to 300 K.; DH
210.41299.8Helfrey, Heiser, et al., 1955T = 80 to 220°F.; DH
213.0298.Kurbatov, 1947T = 15 to 168°C, mean Cp, five temperatures.; DH
212.1297.3Huffman, Parks, et al., 1931T = 94 to 297 K. Value is unsmoothed experimental datum.; 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, Chris Muzny 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
Tboil442.4 ± 0.8KAVGN/AAverage of 32 out of 33 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus227. ± 5.KAVGN/AAverage of 14 out of 15 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple229.330KN/APutnam and Kilpatrick, 1957, 2Uncertainty assigned by TRC = 0.03 K; TRC
Ttriple228.6KN/AHuffman, Parks, et al., 1931, 2Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Tc650. ± 30.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Pc31. ± 9.barAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Δvap47. ± 6.kJ/molAVGN/AAverage of 8 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
44.1372.AStephenson and Malanowski, 1987Based on data from 357. to 450. K. See also Forziati, Norris, et al., 1949.; AC
46.5262.RGHopke and Sears, 1948Based on data from 257. to 267. 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
358.0 to 443.534.168731573.267-64.586Forziati, Norris, et al., 1949, 2

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
13.19229.3Domalski and Hearing, 1996AC
12.648228.6Huffman, Parks, et al., 1931DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
55.3228.6Huffman, Parks, et al., 1931DH

Enthalpy of phase transition

ΔHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
13.190229.33crystaline, IliquidPutnam and Kilpatrick, 1957DH

Entropy of phase transition

ΔStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
57.53229.33crystaline, IliquidPutnam and Kilpatrick, 1957DH

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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C9H12+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.27 ± 0.01eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
8.27PEHowell, Goncalves, et al., 1984LBLHLM
8.27 ± 0.01PIPrice, Bralsford, et al., 1959RDSH
8.27PEHowell, Goncalves, et al., 1984Vertical value; LBLHLM
8.5 ± 0.03PEKlessinger, 1972Vertical value; LLK

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Johnson, Prosen, et al., 1945
Johnson, W.H.; Prosen, E.J.; Rossini, F.D., Heats of combustion and isomerization of the eight C9H12 alkylbenzenes, J. Res. NBS, 1945, 35, 141-146. [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]

Putnam W.E., 1957
Putnam W.E., Entropy, heat capacity, and heats of transition of 1,2,4-trimethylbenzene, J. Chem. Phys., 1957, 27, 1075-1080. [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]

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]

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]

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]

Richards and Barry, 1915
Richards, T.W.; Barry, F., The heats of combustion of aromatic hydrocarbons and hexamethylene, J. Am. Chem. Soc., 1915, 37, 993-1020. [all data]

Putnam and Kilpatrick, 1957
Putnam, W.E.; Kilpatrick, J.E., Entropy, heat capacity and heats of transition of 1,2,4-trimethylbenzene, J. Chem. Phys., 1957, 27, 1075-1080. [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]

Wilhelm, Inglese, et al., 1987
Wilhelm, E.; Inglese, A.; Roux, A.H.; Grolier, J.-P.E., Excess enthalpy, excess heat capacity and excess volume of 1,2,4-trimethylbenzene +, and 1-methylnaphthalene + an n-alkane, Fluid Phase Equilibria, 1987, 34, 49-67. [all data]

Andolenko and Grigor'ev, 1979
Andolenko, R.A.; Grigor'ev, B.A., Investigation of isobaric heat capacity of aromatic hydrocarbons at atmospheric pressure, Iaz. Vyssh. Ucheb. Zaved., Neft i Gaz (11), 1979, 78, 90. [all data]

Helfrey, Heiser, et al., 1955
Helfrey, P.F.; Heiser, D.A.; Sage, B.H., Isobaric heat capacities at bubble point, Two trimethylbenzenes and n-heptane, Ind. Eng. Chem., 1955, 44, 2385-2388. [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]

Putnam and Kilpatrick, 1957, 2
Putnam, W.E.; Kilpatrick, J.E., Entropy, Heat Capacity, and Heats of Transition of 1,2,4-Trimethylbenzene, J. Chem. Phys., 1957, 27, 1075. [all data]

Huffman, Parks, et al., 1931, 2
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, 3876-88. [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]

Hopke and Sears, 1948
Hopke, E.R.; Sears, G.W., Vapor Pressures of Trimethylbenzenes in the Low Pressure Region 1,2, J. Am. Chem. Soc., 1948, 70, 11, 3801-3803, https://doi.org/10.1021/ja01191a077 . [all data]

Forziati, Norris, et al., 1949, 2
Forziati, A.F.; Norris, W.R.; Rossini, F.D., Vapor Pressures and Boiling Points of Sixty API-NBS Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1949, 43, 6, 555-563, https://doi.org/10.6028/jres.043.050 . [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]

Howell, Goncalves, et al., 1984
Howell, J.O.; Goncalves, J.M.; Amatore, C.; Klasinc, L.; Wightman, R.M.; Kochi, J.K., Electron transfer from aromatic hydrocarbons and their π-complexes with metals. Comparison of the standard oxidation potentials and vertical ionization potentials, J. Am. Chem. Soc., 1984, 106, 3968. [all data]

Price, Bralsford, et al., 1959
Price, W.C.; Bralsford, R.; Harris, P.V.; Ridley, R.G., Ultra-violet spectra and ionization potentials of hydrocarbon molecules, Spectrochim. Acta, 1959, 14, 45. [all data]

Klessinger, 1972
Klessinger, M., Ionization potentials of substituted benzenes, Angew. Chem. Int. Ed. Engl., 1972, 11, 525. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, References