n-Hexane

• Formula: C₆H₁₄
• Molecular weight: 86.1754
• IUPAC Standard InChI: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: VLKZOEOYAKHREP-UHFFFAOYSA-N Copy
• CAS Registry Number: 110-54-3
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Isotopologues:
  • Hexane-d14
  • Hexane-d7
• Other names: Hexane; Skellysolve B; n-C6H14; Esani; Heksan; Hexanen; Hexyl hydride; Gettysolve-B; NCI-C60571; NSC 68472
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • IR Spectrum
  • References
  • Notes
• Other data available:
  • Henry's Law data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • Fluid Properties
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
• Options:
  • Switch to SI units

Data at NIST subscription sites:

• NIST / TRC Web Thermo Tables, "lite" edition (thermophysical and thermochemical data)
• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

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Gas phase thermochemistry data

Go To: Top, 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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

Constant pressure heat capacity of gas

Condensed phase thermochemistry data

Go To: Top, Gas 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Enthalpy of vaporization

Enthalpy of vaporization

Δ_vapH = A exp(-αT_r) (1 − T_r)^β
    Δ_vapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    T_r = reduced temperature (T / T_c)

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Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Enthalpy of sublimation

Enthalpy of fusion

Entropy of fusion

Reaction thermochemistry data

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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
MS - José A. Martinho Simões

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

 +  =

By formula: H₂ + C₆H₁₂ = C₆H₁₄

2 +  =

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

 +  =

By formula: H₂ + C₆H₁₂ = C₆H₁₄

 +  =

By formula: H₂ + C₆H₁₂ = C₆H₁₄

 +  =

By formula: C₆H₁₂ + H₂ = C₆H₁₄

 +  =

By formula: H₂ + C₆H₁₂ = C₆H₁₄

3 +  =

By formula: 3H₂ + C₆H₈ = C₆H₁₄

3 +  =

By formula: 3H₂ + C₆H₈ = C₆H₁₄

4 +  =

By formula: 4H₂ + C₆H₆ = C₆H₁₄

2 +  =

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

2 +  =

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

2 +  =

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

2 +  =

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

2 +  =

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

2 +  =

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

2 +  =

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

2 +  =

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

4 +  =

By formula: 4H₂ + C₆H₆ = C₆H₁₄

C₅O₅W (g) +  (g) = C₁₁H₁₄O₅W (g)

By formula: C₅O₅W (g) + C₆H₁₄ (g) = C₁₁H₁₄O₅W (g)

2 +  =

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

2 +  =

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

2 +  =

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

=

By formula: C₆H₁₄ = C₆H₁₄

=

By formula: C₆H₁₄ = C₆H₁₄

=

By formula: C₆H₁₄ = C₆H₁₄

=

By formula: C₆H₁₄ = C₆H₁₄

5 +  =

By formula: 5H₂ + C₆H₄ = C₆H₁₄

5 +  =

By formula: 5H₂ + C₆H₄ = C₆H₁₄

3 + C₆H₈ =

By formula: 3H₂ + C₆H₈ = C₆H₁₄

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• GAS (12 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm^-1 resolution
• LIQUID (NEAT); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

• gas

References

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

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

Good and Smith, 1969
Good, W.D.; Smith, N.K., Enthalpies of combustion of toluene, benzene, cyclohexane, cyclohexene, methylcyclopentane, 1-methylcyclopentene, and n-hexane, J. Chem. Eng. Data, 1969, 14, 102-106. [all data]

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Douslin, D.R.; Huffman, H.M., Low-temperature thermal data on the five isometric hexanes, J. Am. Chem. Soc., 1946, 68, 1704-1708. [all data]

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Stull, D.R., A semi-micro calorimeter for measuring heat capacities at low temperatures, J. Am. Chem. Soc., 1937, 59, 2726-2733. [all data]

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Bravo, R.; Pintos, M.; Baluja, M.C.; Paz Andrade, M.I.; Roux-Desgranges, G.; Grolier, J.-P.E., Excess volumes excess heat capacities of some mixtures: (an isomer of hexanol + an n-alkane) at 298.15 K, J. Chem. Thermodynam., 1984, 16, 73-79. [all data]

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Grigor'ev, B.A.; Andolenko, R.A., Investigation of the isobaric heat capacity of n-paraffinic hydrocarbons at atmospheric pressure, Izv. Vyssh. Ucheb. Zaved., Neft i Gaz, 1984, (2), 60-62. [all data]

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Benson, G.C.; D'Arcy, P.J.; Sugamori, M.E., Heat capacities of binary mixtures of 1-hexanol with hexane isomers at 298.15 K, Thermochim. Acta, 1983, 71, 161-166. [all data]

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Wilhelm, E.; Inglese, A.; Quint, J.R.; Grolier, J.-P.E., Molar excess volumes and excess heat capacities of (1,2,4-trichlorobenzene + an alkane), J. Chem. Thermodynam., 1982, 14, 303-308. [all data]

Zaripov, 1982
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Willingham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor pressures and boiling points of some paraffin, alkylcyclopentane, alkylcyclohexane, and alkylbenzene hydrocarbons, J. RES. NATL. BUR. STAN., 1945, 35, 3, 219-17, https://doi.org/10.6028/jres.035.009 . [all data]

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Waddington, Guy; Douslin, Donald R., Experimental Vapor Heat Capacities and Heats of Vaporization of n-Hexane and 2,2-Dimethylbutane ¹, J. Am. Chem. Soc., 1947, 69, 10, 2275-2279, https://doi.org/10.1021/ja01202a011 . [all data]

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Williamham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor Pressures and Boiling Points of Some Paraffin, Alkylcyclopentane, Alkylcyclohexane, and Alkylbenzene Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1945, 35, 3, 219-244, https://doi.org/10.6028/jres.035.009 . [all data]

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Rogers, Dagdagan, et al., 1979
Rogers, D.W.; Dagdagan, O.A.; Allinger, N.L., Heats of hydrogenation and formation of linear alkynes and a molecular mechanics interpretation, J. Am. Chem. Soc., 1979, 101, 671-676. [all data]

Prosen and Rossini, 1941
Prosen, E.J.R.; Rossini, F.D., Heats of isomerization of the five hexanes, J. Res. NBS, 1941, 27, 289-310. [all data]

Roth, Adamczak, et al., 1991
Roth, W.R.; Adamczak, O.; Breuckmann, R.; Lennartz, H.-W.; Boese, R., Die Berechnung von Resonanzenergien; das MM2ERW-Kraftfeld, Chem. Ber., 1991, 124, 2499-2521. [all data]

Notes

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

• Symbols used in this document:
  

  Cp,gas	Constant pressure heat capacity of gas
  Cp,liquid	Constant pressure heat capacity of liquid
  Pc	Critical pressure
  S°gas	Entropy of gas at standard conditions
  S°liquid	Entropy of liquid at standard conditions
  Tboil	Boiling point
  Tc	Critical temperature
  Tfus	Fusion (melting) point
  Ttriple	Triple point temperature
  Vc	Critical volume
  ΔcH°liquid	Enthalpy of combustion of liquid at standard conditions
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions
  ΔfusH	Enthalpy of fusion
  ΔfusS	Entropy of fusion
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔsubH	Enthalpy of sublimation
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions
  ρc	Critical density

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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