Propane, 2-chloro-2-methyl-

• Formula: C₄H₉Cl
• Molecular weight: 92.567
• IUPAC Standard InChI: InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3 Copy

  
• IUPAC Standard InChIKey: NBRKLOOSMBRFMH-UHFFFAOYSA-N Copy
• CAS Registry Number: 507-20-0
• 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: tert-Butyl Chloride; Trimethylchloromethane; 2-Chloro-2-methylpropane; 2-Chloroisobutane; 2-Methyl-2-chloropropane; 2-Methyl-2-propyl chloride; tert-C4H9Cl; Chlorotrimethylmethane; Tertiary-butyl chloride; NSC 6527
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Ion clustering data
  • IR Spectrum
  • Gas Chromatography
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  • 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Gas phase ion energetics 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:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

Appearance energy determinations

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, Gas phase ion energetics data, 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.

Howlett, 1955
Howlett, K.E., The use of equilibrium constants to calculate thermodynamic quantities. Part II, J. Chem. Soc., 1955, 1784-17. [all data]

Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D., Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes, Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]

Baldwin, Maccoll, et al., 1964
Baldwin, M.; Maccoll, A.; Miller, S.I., Appearance potentials of the lower chloroalkanes, J. Am. Chem. Soc., 1964, 86, 4498. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Flamini, Semprini, et al., 1976
Flamini, A.; Semprini, E.; Stefani, F.; Sorriso, S.; Cardaci, G., He(I) photoelectron spectra and semiempirical molecular-orbital calculations on methylmetal halides of group 4A elements, J. Chem. Soc. Dalton Trans., 1976, 731. [all data]

Baldwin, Maccoll, et al., 1966
Baldwin, M.; Maccoll, A.; Miller, S.I., Ionization and appearance potentials from a study of alkyl chlorides, Advan. Mass Spectrom., 1966, 3, 259. [all data]

McLoughlin and Traeger, 1979
McLoughlin, R.G.; Traeger, J.C., Heat of formation for tert-butyl cation in the gas phase, J. Am. Chem. Soc., 1979, 101, 5791. [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References

• Symbols used in this document:
  

  AE	Appearance energy
  ΔfH°gas	Enthalpy of formation of gas at standard conditions

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