Hexane, 3,3,4-trimethyl-

• Formula: C₉H₂₀
• Molecular weight: 128.2551
• IUPAC Standard InChI: InChI=1S/C9H20/c1-6-8(3)9(4,5)7-2/h8H,6-7H2,1-5H3 Copy

  
• IUPAC Standard InChIKey: ARWOOWBJJKVYOV-UHFFFAOYSA-N Copy
• CAS Registry Number: 16747-31-2
• 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: 3,3,4-Trimethylhexane
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• Information on this page:
  • Condensed phase thermochemistry data
  • Phase change data
  • Henry's Law data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Gas Chromatography
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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Henry's Law 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 by: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

IR Spectrum

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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

Gas Phase Spectrum

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Additional Data

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

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

Good, 1969
Good, W.D., Enthalpies of combustion and formation of 11 isomeric nonanes, J. Chem. Eng. Data, 1969, 14, 231-235. [all data]

Pomerantz, Mears, et al., 1949
Pomerantz, P.; Mears, T.W.; Howard, F.L., Separation and Identification of the Major C1 to C10 Components of Triptene Residue, J. Res. Natl. Bur. Stand. (U. S.), 1949, 42, 617-32. [all data]

Fenske, Braun, et al., 1947
Fenske, M.R.; Braun, W.G.; Wiegand, R.V.; Quiggle, D.; McCormick, R.H.; Rank, D.H., Raman Spectra of Hydrocarbons, Anal. Chem., 1947, 19, 700. [all data]

Streiff, Zimmerman, et al., 1948
Streiff, A.J.; Zimmerman, J.C.; Soule, L.F.; Butt, M.T.; Sedlak, V.A.; Willingham, C.B.; Rossini, F.D., Purification, Purity, and Freezing Points of 30 Hydrocarbons of the API-Standard and API-NBS Series, J. Res. Natl. Bur. Stand. (U. S.), 1948, 41, 323. [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]

Labbauf, Greenshields, et al., 1961
Labbauf, A.; Greenshields, J.B.; Rossini, F.D., Heats of formation, combustion, and vaporization of the 35 nonanes and 75 decanes, J. Chem. Eng. Data, 1961, 6, 261-263. [all data]

Notes

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• Symbols used in this document:
  

  Tboil	Boiling point
  Tfus	Fusion (melting) point
  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K
  ΔcH°liquid	Enthalpy of combustion of liquid at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions
  ΔvapH°	Enthalpy of vaporization at standard conditions

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