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Hexane, 3-methyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas-45.96 ± 0.30kcal/molCcbProsen and Rossini, 1945ALS
Deltafgas-46.10kcal/molN/ADavies and Gilbert, 1941Value computed using «DELTA»fHliquid° value of -228.0±1.0 kj/mol from Davies and Gilbert, 1941 and «DELTA»vapH° value of 35.1 kj/mol from Prosen and Rossini, 1945.; DRB

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-54.35 ± 0.30kcal/molCcbProsen and Rossini, 1945ALS
Deltafliquid-54.4 ± 0.3kcal/molCcbDavies and Gilbert, 1941ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1150.55 ± 0.28kcal/molCcbProsen and Rossini, 1945Corresponding «DELTA»fliquid = -54.33 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1150.3 ± 0.3kcal/molCcbDavies and Gilbert, 1941Corresponding «DELTA»fliquid = -54.63 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid74.00cal/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 (cal/mol*K) Temperature (K) Reference Comment
51.79289.2Parks, Thomas, et al., 1936T = 71 to 290 K. Glass at lower temperatures. Value is unsmoothed experimental datum.; DH
51.20289.2Huffman, 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
Pc27.7 ± 0.4atmN/ADaubert, 1996 
Pc27.767atmN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.4000 atm; TRC
Pc28.13atmN/AEdgar and Calingaert, 1929Uncertainty assigned by TRC = 50.663 atm; measured by Keys and Kleinschmidt; TRC
Quantity Value Units Method Reference Comment
Vc0.404l/molN/ADaubert, 1996 
Quantity Value Units Method Reference Comment
rhoc2.47 ± 0.04mol/lN/ADaubert, 1996 
rhoc2.48mol/lN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.05 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap8.403kcal/molN/AMajer and Svoboda, 1985 
Deltavap8.39 ± 0.02kcal/molCMajer, Svoboda, et al., 1979AC
Deltavap8.39kcal/molN/AReid, 1972AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.383365.N/AMajer and Svoboda, 1985 
8.39304.AStephenson and Malanowski, 1987Based on data from 289. - 366. K.; AC
8.17 ± 0.02313.CMajer, Svoboda, et al., 1979AC
7.86 ± 0.02333.CMajer, Svoboda, et al., 1979AC
7.58 ± 0.02353.CMajer, Svoboda, et al., 1979AC
8.34308.N/AForziati, Norris, et al., 1949Based on data from 293. - 366. K.; AC

Enthalpy of vaporization

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

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
298. - 353.12.30.2776535.2Majer and Svoboda, 1985 

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 Comment
293.06 - 365.893.993141243.759-53.524Forziati, 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:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, 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 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

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

By formula: C7H14 + H2 = C7H16

Quantity Value Units Method Reference Comment
Deltar-25.7 ± 0.1kcal/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

Hydrogen + 1-Pentene, 2-ethyl- = Hexane, 3-methyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-27.39 ± 0.26kcal/molChydRogers and Dejroongruang, 1989liquid phase; solvent: Cyclohexane

Hydrogen + 1-Hexene, 3-methyl- = Hexane, 3-methyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-29.76 ± 0.1kcal/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

Hydrogen + 1-Hexene, 4-methyl- = Hexane, 3-methyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-29.33 ± 0.07kcal/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

Hydrogen + (Z)-4-Methyl-2-hexene = Hexane, 3-methyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-27.63 ± 0.07kcal/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

Hydrogen + 2-Hexene, 4-methyl-, (E)- = Hexane, 3-methyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-26.58 ± 0.1kcal/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

Hydrogen + 3-Hexene, 3-methyl-, (Z)- = Hexane, 3-methyl-

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-26.43 ± 0.1kcal/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

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

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-26.15 ± 0.1kcal/molChydRogers and Dejroongruang, 1988liquid phase; solvent: Hydrocarbone

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

By formula: C7H16 = C7H16

Quantity Value Units Method Reference Comment
Deltar-0.024 ± 0.050kcal/molEqkRoganov, Kabo, et al., 1972gas phase; At 368 K

IR Spectrum

Go To: Top, Gas phase thermochemistry data, 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 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 NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

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, Reaction thermochemistry 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

View image of digitized spectrum (can be printed in landscape orientation).

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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-3059
NIST MS number 231738

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, Reaction thermochemistry 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.

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]

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]

Rogers and Dejroongruang, 1989
Rogers, D.W.; Dejroongruang, K., Enthalpies of hydrogenation of the dimethylpentenes, ethylpentenes, methylbutene, and trimethylbutene, J. Chem. Thermodyn., 1989, 21, 1115-1120. [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, IR Spectrum, Mass spectrum (electron ionization), References