Hexane, 2-methyl-

• Formula: C₇H₁₆
• Molecular weight: 100.2019
• IUPAC Standard InChI:
  

  InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3 Download the identifier in a file.

• IUPAC Standard InChIKey: GXDHCNNESPLIKD-UHFFFAOYSA-N
• CAS Registry Number: 591-76-4
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: 2-Methylhexane; Isoheptane
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• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • References
  • Notes
• Other data available:
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• 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

Quantity	Value	Units	Method	Reference	Comment
fH°gas	-46.60 ± 0.30	kcal/mol	Ccb	Prosen and Rossini, 1945	ALS
fH°gas	-46.89	kcal/mol	N/A	Davies and Gilbert, 1941	Value 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
S°gas	100.38	cal/mol*K	N/A	Huffman H.M., 1961	GT

Constant pressure heat capacity of gas

Condensed phase thermochemistry data

Go To: Top, Gas phase 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 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
fH°liquid	-54.93 ± 0.30	kcal/mol	Ccb	Prosen and Rossini, 1945	ALS
fH°liquid	-55.2 ± 0.3	kcal/mol	Ccb	Davies and Gilbert, 1941	ALS
Quantity	Value	Units	Method	Reference	Comment
cH°liquid	-1149.97 ± 0.28	kcal/mol	Ccb	Prosen and Rossini, 1945	Corresponding «DELTA»fHºliquid = -54.91 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
cH°liquid	-1149.5 ± 0.3	kcal/mol	Ccb	Davies and Gilbert, 1941	Corresponding «DELTA»fHºliquid = -55.37 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity	Value	Units	Method	Reference	Comment
S°liquid	77.280	cal/mol*K	N/A	Huffman, Gross, et al., 1961	DH
S°liquid	75.31	cal/mol*K	N/A	Huffman, Parks, et al., 1930	Extrapolation below 90 K, 70.12 J/mol*K. Based on previously published specific heat data, 30PAR/HUF.; DH
S°liquid	75.19	cal/mol*K	N/A	Parks, Huffman, et al., 1930	Extrapolation below 90 K.; DH

Constant pressure heat capacity of liquid

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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 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]

Notes

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

• Symbols used in this document:
  

  Cp,gas	Constant pressure heat capacity of gas
  Cp,liquid	Constant pressure heat capacity of liquid
  S°gas	Entropy of gas at standard conditions
  S°liquid	Entropy of liquid at standard conditions
  cH°liquid	Enthalpy of combustion of liquid at standard conditions
  fH°gas	Enthalpy of formation of gas at standard conditions
  fH°liquid	Enthalpy of formation of liquid at standard conditions

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