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Hexane, 2-methyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction 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:
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
Deltafgas-195.0 ± 1.3kJ/molCcbProsen and Rossini, 1945ALS
Deltafgas-196.2kJ/molN/ADavies and Gilbert, 1941Value computed using «DELTA»fHliquid° value of -231.0±1.0 kj/mol from Davies and Gilbert, 1941 and «DELTA»vapH° value of 34.8 kj/mol from Prosen and Rossini, 1945.; DRB
Quantity Value Units Method Reference Comment
gas419.99J/mol*KN/AHuffman H.M., 1961GT

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
118.57200.Scott D.W., 1974Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, 2, Scott D.W., 1974]. This approach gives a good agreement with experimental data available for alkanes. However, large uncertainties could be expected at high temperatures.; GT
152.76273.15
164.5 ± 0.2298.15
165.35300.
211.96400.
253.80500.
289.53600.
319.66700.
345.60800.
367.77900.
386.601000.
403.341100.
417.561200.
430.951300.
443.501400.
451.871500.

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-229.8 ± 1.3kJ/molCcbProsen and Rossini, 1945ALS
Deltafliquid-231. ± 1.kJ/molCcbDavies and Gilbert, 1941ALS
Quantity Value Units Method Reference Comment
Deltacliquid-4811.5 ± 1.2kJ/molCcbProsen and Rossini, 1945Corresponding «DELTA»fliquid = -229.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-4810. ± 1.kJ/molCcbDavies and Gilbert, 1941Corresponding «DELTA»fliquid = -231.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid323.34J/mol*KN/AHuffman, Gross, et al., 1961DH
liquid315.1J/mol*KN/AHuffman, Parks, et al., 1930Extrapolation below 90 K, 70.12 J/mol*K. Based on previously published specific heat data, 30PAR/HUF.; DH
liquid314.6J/mol*KN/AParks, Huffman, et al., 1930Extrapolation below 90 K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
222.92298.15Huffman, Gross, et al., 1961T = 10 to 300 K.; DH
219.2292.4Parks, Huffman, et al., 1930T = 86 to 293 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, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil363.2 ± 0.5KAVGN/AAverage of 44 out of 48 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus154.7 ± 0.6KAVGN/AAverage of 22 out of 23 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple154.6 ± 0.8KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tc530.5 ± 0.5KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Pc27.4 ± 0.2barN/ADaubert, 1996 
Pc27.50barN/AAbara, Jennings, et al., 1988Uncertainty assigned by TRC = 0.25 bar; TRC
Pc27.328barN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.4053 bar; TRC
Pc27.5604barN/AEdgar and Calingaert, 1929Uncertainty assigned by TRC = 0.5066 bar; measured by Keys and Kleinschmidt; TRC
Quantity Value Units Method Reference Comment
Vc0.421l/molN/ADaubert, 1996 
Quantity Value Units Method Reference Comment
rhoc2.38 ± 0.02mol/lN/ADaubert, 1996 
rhoc2.38mol/lN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.05 mol/l; ~; TRC
Quantity Value Units Method Reference Comment
Deltavap34.98kJ/molN/AMajer and Svoboda, 1985 
Deltavap34.9 ± 0.1kJ/molCMajer, Svoboda, et al., 1979AC
Deltavap34.8kJ/molN/AReid, 1972AC
Deltavap34.8kJ/molN/AHuffman, Gross, et al., 1961Based on data from 273. - 318. K.; AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
30.62363.2N/AMajer and Svoboda, 1985 
34.6311.AStephenson and Malanowski, 1987Based on data from 296. - 365. K.; AC
33.9 ± 0.1313.CMajer, Svoboda, et al., 1979AC
32.7 ± 0.1333.CMajer, Svoboda, et al., 1979AC
31.3 ± 0.1353.CMajer, Svoboda, et al., 1979AC
34.8306.N/AForziati, Norris, et al., 1949Based on data from 291. - 364. 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) beta Tc (K) Reference Comment
298. - 353.52.0.2879530.3Majer 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
291.68 - 364.094.006531240.869-53.047Forziati, Norris, et al., 1949, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
9.184154.90Huffman, Gross, et al., 1961DH
9.18154.9Domalski and Hearing, 1996AC
8.870154.0Huffman, Parks, et al., 1930DH
8.870154.0Parks, Huffman, et al., 1930DH

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
59.29154.90Huffman, Gross, et al., 1961DH
57.60154.0Huffman, Parks, et al., 1930DH
57.60154.0Parks, Huffman, et al., 1930DH

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:


Reaction thermochemistry data

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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

(Z)-Hex-2-ene, 5-methyl- + Hydrogen = Hexane, 2-methyl-

By formula: C7H14 + H2 = C7H16

Quantity Value Units Method Reference Comment
Deltar-116.3 ± 0.3kJ/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

Hydrogen + (E)-2-Hexene, 3-methyl = Hexane, 2-methyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-118.3 ± 0.3kJ/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

Hydrogen + 1-Hexene, 2-methyl- = Hexane, 2-methyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-115.8 ± 0.4kJ/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

Hydrogen + 1-Hexene, 5-methyl- = Hexane, 2-methyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-124.6 ± 0.4kJ/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

Hydrogen + 2-Hexene, 2-methyl- = Hexane, 2-methyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-108.8 ± 0.7kJ/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

Hydrogen + 2-Hexene, 5-methyl-, (E)- = Hexane, 2-methyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-112.4 ± 0.3kJ/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

Hydrogen + 3-Hexene, 2-methyl-, (E)- = Hexane, 2-methyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-115.3 ± 0.3kJ/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

Hexane, 2-methyl- = Hexane, 3-methyl-

By formula: C7H16 = C7H16

Quantity Value Units Method Reference Comment
Deltar-0.10 ± 0.21kJ/molEqkRoganov, Kabo, et al., 1972gas phase; At 368 K

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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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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-4009
NIST MS number 231737

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 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 H.M., 1961
Huffman H.M., Low temperature thermodynamic properties of six isomeric heptanes, J. Phys. Chem., 1961, 65, 495-503. [all data]

Scott D.W., 1974
Scott D.W., Chemical Thermodynamic Properties of Hydrocarbons and Related Substances. Properties of the Alkane Hydrocarbons, C1 through C10 in the Ideal Gas State from 0 to 1500 K. U.S. Bureau of Mines, Bulletin 666, 1974. [all data]

Scott D.W., 1974, 2
Scott D.W., Correlation of the chemical thermodynamic properties of alkane hydrocarbons, J. Chem. Phys., 1974, 60, 3144-3165. [all data]

Huffman, Gross, et al., 1961
Huffman, H.M.; Gross, M.E.; Scott, D.W.; McCullough, I.P., Low temperature thermodynamic properties of six isomeric heptanes, J. Phys. Chem., 1961, 65, 495-503. [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, Huffman, et al., 1930
Parks, G.S.; Huffman, H.M.; Thomas, S.B., Thermal data on organic compounds. VI. The heat capacities, entropies and free energies of some saturated, non-benzenoid hydrocarbons, J. Am. Chem. Soc., 1930, 52, 1032-1041. [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]

Abara, Jennings, et al., 1988
Abara, J.A.; Jennings, D.W.; Kay, W.B.; Teja, A.S., Phase Behavior in the Critical Region of Six Binary Mixtures of 2-Methylalkanes, J. Chem. Eng. Data, 1988, 33, 242. [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 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]

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]

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]

Rogers and Dejroongruang, 1988
Rogers, D.W.; Dejroongruang, K., Enthalpies of hydrogenation of the n-heptenes and the methylhexenes, J. Chem. Thermodyn., 1988, 20, 675-680. [all data]

Roganov, Kabo, et al., 1972
Roganov, G.N.; Kabo, G.Ya.; Andreevskii, D.N., Thermodynamics of the isomerization of methylpentanes and methylheptanes, Neftekhimiya, 1972, 12, 495-500. [all data]


Notes

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