Chloral

• Formula: C₂HCl₃O
• Molecular weight: 147.388
• IUPAC Standard InChI: InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H Copy

  
• IUPAC Standard InChIKey: HFFLGKNGCAIQMO-UHFFFAOYSA-N Copy
• CAS Registry Number: 75-87-6
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: Acetaldehyde, trichloro-; Anhydrous chloral; Trichloroacetaldehyde; Trichloroethanal; CCl3CHO; Trichloracetaldehyde; 2,2,2-Trichloroethanal; Cloralio; Grasex; Rcra waste number U034; 2,2,2-Trichloroacetaldehyde; Acetaldehyde, 2,2,2-trichloro-
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• Information on this page:
  • Henry's Law data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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Henry's Law data

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

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)

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization 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

Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Normal alkane RI, non-polar column, temperature ramp

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References

Go To: Top, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes

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

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Guimon, Pfister-Guillouzo, et al., 1985
Guimon, G.; Pfister-Guillouzo, G.; Rima, G.; El Amine, M.; Barrau, J., Generation, detection and electronic structure of dimethyl germanone by photoelectron spectroscopy and quantum calculations, Spectrosc. Lett., 1985, 18, 7. [all data]

Katsumata and Kimura, 1975
Katsumata, S.; Kimura, K., Photoelectron spectra and sum rule consideration. Effect of chlorine substitution on ionization energies for chloroethanes, chloroacetaldehydes and chloroacetyl chlorides, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 309. [all data]

Tiess, 1984
Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [all data]

MHA, 9999
MHA, Directorate of ForensicScience., Forensic Toxicology, 9999. [all data]

Notes

Go To: Top, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K

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