Hexane, 3-methyl-

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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.

Quantity Value Units Method Reference Comment
Δfgas-192.3 ± 1.3kJ/molCcbProsen and Rossini, 1945ALS
Δfgas-192.9kJ/molN/ADavies and Gilbert, 1941Value computed using ΔfHliquid° value of -228.0±1.0 kj/mol from Davies and Gilbert, 1941 and ΔvapH° value of 35.1 kj/mol from Prosen and Rossini, 1945.; DRB

Condensed phase thermochemistry data

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 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-227.4 ± 1.3kJ/molCcbProsen and Rossini, 1945ALS
Δfliquid-228. ± 1.kJ/molCcbDavies and Gilbert, 1941ALS
Quantity Value Units Method Reference Comment
Δcliquid-4813.9 ± 1.2kJ/molCcbProsen and Rossini, 1945Corresponding Δfliquid = -227.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-4813. ± 1.kJ/molCcbDavies and Gilbert, 1941Corresponding Δfliquid = -228.6 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid309.6J/mol*KN/AHuffman, Parks, et al., 1930Extrapolation below 70 K, 70.71 J/mol*K. Forms glass at low temperatures. Value includes estimated zero point entropy of 17 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
216.7289.2Parks, Thomas, et al., 1936T = 71 to 290 K. Glass at lower temperatures. Value is unsmoothed experimental datum.; DH
214.2289.2Huffman, Parks, et al., 1930T = 71 to 289 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

Quantity Value Units Method Reference Comment
Tboil365.0 ± 0.3KAVGN/AAverage of 34 out of 38 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus153.75KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Tc535.2 ± 0.4KN/ADaubert, 1996 
Tc535.2KN/AMajer and Svoboda, 1985 
Tc535.19KN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.4 K; TRC
Tc535.55KN/AEdgar and Calingaert, 1929Uncertainty assigned by TRC = 0.5 K; measured by Keys and Kleinschmidt; TRC
Quantity Value Units Method Reference Comment
Pc28.1 ± 0.4barN/ADaubert, 1996 
Pc28.135barN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.4053 bar; TRC
Pc28.50barN/AEdgar and Calingaert, 1929Uncertainty assigned by TRC = 51.334 bar; measured by Keys and Kleinschmidt; TRC
Quantity Value Units Method Reference Comment
Vc0.404l/molN/ADaubert, 1996 
Quantity Value Units Method Reference Comment
ρc2.47 ± 0.04mol/lN/ADaubert, 1996 
ρc2.48mol/lN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.05 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap35.16kJ/molN/AMajer and Svoboda, 1985 
Δvap35.1 ± 0.1kJ/molCMajer, Svoboda, et al., 1979AC
Δvap35.1kJ/molN/AReid, 1972AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
30.89365.N/AMajer and Svoboda, 1985 
35.1304.AStephenson and Malanowski, 1987Based on data from 289. to 366. K.; AC
34.2 ± 0.1313.CMajer, Svoboda, et al., 1979AC
32.9 ± 0.1333.CMajer, Svoboda, et al., 1979AC
31.7 ± 0.1353.CMajer, Svoboda, et al., 1979AC
34.9308.N/AForziati, Norris, et al., 1949Based on data from 293. to 366. 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 353.51.30.2776535.2Majer 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
293.06 to 365.893.998851243.759-53.524Forziati, Norris, et al., 1949, 2Coefficents calculated by NIST from author's data.

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:


References

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

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

Prosen and Rossini, 1945
Prosen, E.J.; Rossini, F.D., Heats of combustion and formation of the paraffin hydrocarbons at 25° C, J. Res. NBS, 1945, 263-267. [all data]

Davies and Gilbert, 1941
Davies, G.F.; Gilbert, E.C., Heats of combustion and formation of the nine isomeric heptanes in the liquid state, J. Am. Chem. Soc., 1941, 63, 2730-2732. [all data]

Huffman, Parks, et al., 1930
Huffman, H.M.; Parks, G.S.; Thomas, S.B., Thermal data on organic compounds. VIII. The heat capacities, entropies and free energies of the isomeric heptanes, J. Am. Chem. Soc., 1930, 52, 3241-3251. [all data]

Parks, Thomas, et al., 1936
Parks, G.S.; Thomas, S.B.; Light, D.W., XII. Some new heat capacity data for organic glasses. The entropy and free energy of DL-lactic acid, J. Chem. Phys., 1936, 4, 64-69. [all data]

Timmermans, 1921
Timmermans, J., The Freezing Points of Organic Substances IV. New Exp. Determinations, Bull. Soc. Chim. Belg., 1921, 30, 62. [all data]

Daubert, 1996
Daubert, T.E., Vapor-Liquid Critical Properties of Elements and Compounds. 5. Branched Alkanes and Cycloalkanes, J. Chem. Eng. Data, 1996, 41, 365-372. [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]

McMicking and Kay, 1965
McMicking, J.H.; Kay, W.B., Vapor Pressures and Saturated Liquid and Vapor Densities of The Isomeric Heptanes and Isomeric Octanes, Proc., Am. Pet. Inst., Sect. 3, 1965, 45, 75-90. [all data]

Edgar and Calingaert, 1929
Edgar, G.; Calingaert, G., Preparation and Properties of the Isomeric Heptanes II. Physical Prop. properties, J. Am. Chem. Soc., 1929, 51, 1540. [all data]

Majer, Svoboda, et al., 1979
Majer, Vladimír; Svoboda, Václav; Hála, Slavoj; Pick, Jirí, Temperature dependence of heats of vaporization of saturated hydrocarbons C5-C8; Experimental data and an estimation method, Collect. Czech. Chem. Commun., 1979, 44, 3, 637-651, https://doi.org/10.1135/cccc19790637 . [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [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]

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]


Notes

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