Heptane

• Formula: C₇H₁₆
• Molecular weight: 100.2019
• IUPAC Standard InChI: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N Copy
• CAS Registry Number: 142-82-5
• 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:
  • Heptane-1,2,3,4,5,6-d13
  • Heptane-1,2,3,4-d9
  • Heptane-1,2,3,-d7
  • Heptane-1-d3
  • Heptane-d16
• Other names: n-Heptane; Dipropylmethane; Heptyl hydride; Skellysolve C; n-C7H16; Eptani; Heptan; Heptanen; Gettysolve-C; NSC 62784
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Reaction thermochemistry data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Henry's Law data
  • Gas phase ion energetics data
  • Fluid Properties
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

Constant pressure heat capacity of gas

Reaction 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:
MS - José A. Martinho Simões
ALS - 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

 (solution) +  (solution) = C₁₄H₂₁MnO₂ (solution) +  (solution)

By formula: C₈H₅MnO₃ (solution) + C₇H₁₆ (solution) = C₁₄H₂₁MnO₂ (solution) + CO (solution)

 (solution) +  (solution) = C₁₂H₁₆CrO₅ (solution) +  (solution)

By formula: C₆CrO₆ (solution) + C₇H₁₆ (solution) = C₁₂H₁₆CrO₅ (solution) + CO (solution)

C₁₂H₁₆CrO₅ (solution) =  (solution) + C₅CrO₅ (solution)

By formula: C₁₂H₁₆CrO₅ (solution) = C₇H₁₆ (solution) + C₅CrO₅ (solution)

 +  =

By formula: H₂ + C₇H₁₄ = C₇H₁₆

C₁₂H₁₆MoO₅ (solution) = C₅MoO₅ (solution) +  (solution)

By formula: C₁₂H₁₆MoO₅ (solution) = C₅MoO₅ (solution) + C₇H₁₆ (solution)

C₁₂H₁₆O₅W (solution) = C₅O₅W (solution) +  (solution)

By formula: C₁₂H₁₆O₅W (solution) = C₅O₅W (solution) + C₇H₁₆ (solution)

 (solution) +  (solution) = C₁₂H₁₆MoO₅ (solution) +  (solution)

By formula: C₆MoO₆ (solution) + C₇H₁₆ (solution) = C₁₂H₁₆MoO₅ (solution) + CO (solution)

 +  =

By formula: H₂ + C₇H₁₄ = C₇H₁₆

=

By formula: C₇H₁₆ = C₇H₁₆

=

By formula: C₇H₁₆ = C₇H₁₆

=

By formula: C₇H₁₆ = C₇H₁₆

=

By formula: C₇H₁₆ = C₇H₁₆

=

By formula: C₇H₁₆ = C₇H₁₆

=

By formula: C₇H₁₆ = C₇H₁₆

 (solution) +  (solution) = C₁₂H₁₆O₅W (solution) +  (solution)

By formula: C₆O₆W (solution) + C₇H₁₆ (solution) = C₁₂H₁₆O₅W (solution) + CO (solution)

 (solution) +  (solution) = C₁₅H₂₂CrO₂ (solution) +  (solution)

By formula: C₉H₆CrO₃ (solution) + C₇H₁₆ (solution) = C₁₅H₂₂CrO₂ (solution) + CO (solution)

 (solution) +  (solution) = C₁₅H₂₁O₃V (solution) +  (solution)

By formula: C₉H₅O₄V (solution) + C₇H₁₆ (solution) = C₁₅H₂₁O₃V (solution) + CO (solution)

C₁₂H₁₆CrO₅ (solution) +  (solution) =  (solution) + C₁₀H₅CrNO₅ (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₄H₄N₂ (solution) = C₇H₁₆ (solution) + C₁₀H₅CrNO₅ (solution)

 +  =

By formula: H₂ + C₇H₁₄ = C₇H₁₆

 +  =

By formula: H₂ + C₇H₁₄ = C₇H₁₆

C₁₄H₂₁MnO₂ (solution) +  (solution) = C₁₁H₁₃MnO₃ (solution) +  (solution)

By formula: C₁₄H₂₁MnO₂ (solution) + C₄H₈O (solution) = C₁₁H₁₃MnO₃ (solution) + C₇H₁₆ (solution)

 +  =

By formula: H₂ + C₇H₁₄ = C₇H₁₆

C₁₂H₁₆CrO₅ (solution) +  (solution) = C₉H₈CrO₆ (solution) +  (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₄H₈O (solution) = C₉H₈CrO₆ (solution) + C₇H₁₆ (solution)

C₁₂H₁₆CrO₅ (solution) +  (solution) =  (solution) + C₈H₆CrO₆ (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₃H₆O (solution) = C₇H₁₆ (solution) + C₈H₆CrO₆ (solution)

C₁₂H₁₆CrO₅ (solution) +  (solution) = C₁₇H₂₇CrNO₅ (solution) +  (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₁₂H₂₇N (solution) = C₁₇H₂₇CrNO₅ (solution) + C₇H₁₆ (solution)

C₁₂H₁₆CrO₅ (solution) +  (solution) = C₁₁H₁₂CrO₅ (solution) +  (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₆H₁₂ (solution) = C₁₁H₁₂CrO₅ (solution) + C₇H₁₆ (solution)

C₁₄H₂₁MnO₂ (solution) +  (solution) = C₁₀H₁₁MnO₃ (solution) +  (solution)

By formula: C₁₄H₂₁MnO₂ (solution) + C₃H₆O (solution) = C₁₀H₁₁MnO₃ (solution) + C₇H₁₆ (solution)

C₁₄H₂₁MnO₂ (solution) +  (solution) = C₈H₇Cl₂MnO₂ (solution) +  (solution)

By formula: C₁₄H₂₁MnO₂ (solution) + CH₂Cl₂ (solution) = C₈H₇Cl₂MnO₂ (solution) + C₇H₁₆ (solution)

C₁₄H₂₁MnO₂ (solution) +  (solution) = C₈H₇Br₂MnO₂ (solution) +  (solution)

By formula: C₁₄H₂₁MnO₂ (solution) + CH₂Br₂ (solution) = C₈H₇Br₂MnO₂ (solution) + C₇H₁₆ (solution)

C₁₂H₁₆CrO₅ (solution) +  (solution) = C₇H₅CrO₆ (solution) +  (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₂H₆O (solution) = C₇H₅CrO₆ (solution) + C₇H₁₆ (solution)

C₁₂H₁₆CrO₅ (solution) +  (solution) = C₈H₆CrNO₅ (solution) +  (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₂H₃N (solution) = C₈H₆CrNO₅ (solution) + C₇H₁₆ (solution)

 + 2 =

By formula: C₇H₁₂ + 2H₂ = C₇H₁₆

2 +  =

By formula: 2H₂ + C₇H₁₂ = C₇H₁₆

2 +  =

By formula: 2H₂ + C₇H₁₂ = C₇H₁₆

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• GAS (30 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 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

Mass spectrum (electron ionization)

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

Spectrum

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Additional Data

References

Go To: Top, Gas phase thermochemistry 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]

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]

Pitzer K.S., 1944
Pitzer K.S., Thermodynamics of gaseous paraffins. Specific heat and related properties, Ind. Eng. Chem., 1944, 36, 829-831. [all data]

Pitzer K.S., 1946
Pitzer K.S., The entropies and related properties of branched paraffin hydrocarbons, Chem. Rev., 1946, 39, 435-447. [all data]

Waddington G., 1947
Waddington G., An improved flow calorimeter. Experimental vapor heat capacities and heats of vaporization of n-heptane and 2,2,3-trimethylbutane, J. Am. Chem. Soc., 1947, 69, 22-30. [all data]

Morse, Parker, et al., 1989
Morse, J.M., Jr.; Parker, G.H.; Burkey, T.J., Organometallics, 1989, 8, 2471. [all data]

Lewis, Golden, et al., 1984
Lewis, K.E.; Golden, D.M.; Smith, G.P., Organometallic bond dissociation energies: Laser pyrolysis of Fe(CO)₅, Cr(CO)₆, Mo(CO)₆, and W(CO)₆, J. Am. Chem. Soc., 1984, 106, 3905. [all data]

Yang, Vaida, et al., 1988
Yang, G.K.; Vaida, V.; Peters, K.S., Polyhedron, 1988, 7, 1619. [all data]

Yang, Peters, et al., 1986
Yang, G.K.; Peters, K.S.; Vaida, V., Chem. Phys. Lett., 1986, 125, 566. [all data]

Johnson, Popov, et al., 1991
Johnson, F.P.A.; Popov, V.K.; George, M.W.; Bagratashvili, V.N.; Poliakoff, M.; Turner, J.J., Mendeleev Commun., 1991, 145.. [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 Siddiqui, 1975
Rogers, D.W.; Siddiqui, N.A., Heats of hydrogenation of large molecules. I. Esters of unsaturated fatty acids, J. Phys. Chem., 1975, 79, 574-577. [all data]

Prosen and Rossini, 1941
Prosen, E.J.R.; Rossini, F.D., Heats of isomerization of the nine heptanes, J. Res. NBS, 1941, 27, 519-528. [all data]

Burkey, 1990
Burkey, T.J., J. Am. Chem. Soc., 1990, 112, 8329. [all data]

Klassen, Selke, et al., 1990
Klassen, J.K.; Selke, M.; Sorensen, A.A.; Yang, G.K., J. Am. Chem. Soc., 1990, 112, 1267. [all data]

Yang and Yang, 1992
Yang, P.-F.; Yang, K.G., J. Am. Chem. Soc., 1992, 114, 6937. [all data]

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]

Notes

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

• Symbols used in this document:
  

  Cp,gas	Constant pressure heat capacity of gas
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

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