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Benzene, 1,2,4-trimethyl-

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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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-3.33 ± 0.27kcal/molCcbJohnson, Prosen, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Quantity Value Units Method Reference Comment
gas94.59 ± 0.15cal/mol*KN/APutnam W.E., 1957GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
27.03200.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
34.25273.15
36.83 ± 0.1298.15
37.05300.
47.44400.
56.88500.
64.94600.
71.75700.
77.51800.
82.41900.
86.591000.
90.181100.
93.261200.
95.941300.
98.231400.
100.21500.

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
Deltafliquid-14.79 ± 0.27kcal/molCcbJohnson, Prosen, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1241.58 ± 0.24kcal/molCcbJohnson, Prosen, et al., 1945Hf by Prosen, Johnson, et al., 1946; Corresponding «DELTA»fliquid = -14.77 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1240.6kcal/molCcbRichards and Barry, 1915At 291 K; Corresponding «DELTA»fliquid = -15.8 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid67.729cal/mol*KN/APutnam and Kilpatrick, 1957DH
liquid67.71cal/mol*KN/AHuffman, Parks, et al., 1931Extrapolation below 90 K, 69.79 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
50.935298.15Wilhelm, Inglese, et al., 1987DH
50.69295.99Andolenko and Grigor'ev, 1979T = 293 to 430 K. Unsmoothed experimental datum given as 1.765 kJ/kg*K.; DH
51.379298.15Putnam and Kilpatrick, 1957T = 15 to 300 K.; DH
50.289299.8Helfrey, Heiser, et al., 1955T = 80 to 220°F.; DH
50.91298.Kurbatov, 1947T = 15 to 168°C, mean Cp, five temperatures.; DH
50.69297.3Huffman, 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 33 out of 34 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
Pc30. ± 9.atmAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap11. ± 1.kcal/molAVGN/AAverage of 8 values; Individual data points

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
10.5372.AStephenson and Malanowski, 1987Based on data from 357. - 450. K. See also Forziati, Norris, et al., 1949.; AC
11.1262.RGHopke and Sears, 1948Based on data from 257. - 267. 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
358.0 - 443.534.163021573.267-64.586Forziati, Norris, et al., 1949, 2

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
3.152229.3Domalski and Hearing, 1996AC
3.0229228.6Huffman, Parks, et al., 1931DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
13.2228.6Huffman, Parks, et al., 1931DH

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
3.1525229.33crystaline, IliquidPutnam and Kilpatrick, 1957DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
13.75229.33crystaline, 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:


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

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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 114280

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.

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]


Notes

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