Ethane, 1,1,1-trichloro-

• Formula: C₂H₃Cl₃
• Molecular weight: 133.404
• IUPAC Standard InChI: InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 Copy

  
• IUPAC Standard InChIKey: UOCLXMDMGBRAIB-UHFFFAOYSA-N Copy
• CAS Registry Number: 71-55-6
• 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.
• Species with the same structure:
  • trichloroethane
• Other names: α-Trichloroethane; Aerothene TT; Chlorotene; Chlorothane NU; Chlorothene; Chlorothene NU; Chlorothene VG; Chlorten; Inhibisol; Methylchloroform; Methyltrichloromethane; Trichloroethane; 1,1,1-Trichloroethane; CH3CCl3; α-T; Chloroethene NU; Chloroform, methyl-; NCI-C04626; Solvent 111; Trichloro-1,1,1-ethane; 1,1,1-Trichloraethan; 1,1,1-Tricloroetano; CF 2; Chloroetene; Chloroethene; Chlorothene SM; Ethana NU; ICI-CF 2; Rcra waste number U226; Tafclean; 1,1,1-TCE; Trichloromethylmethane; Tri-ethane; UN 2831; 1,1,1-Trichlorethane; Distillex DS1; Ethana; Solvethane; Cleanite; F 140a; Genklene LB; HCC 140a; Three One A; Three One S
• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Henry's Law data
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
• Options:
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• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

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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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Constant pressure heat capacity of solid

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
BS - Robert L. Brown and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Enthalpy of vaporization

Entropy of vaporization

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Enthalpy of fusion

Entropy of fusion

Temperature of phase transition

Enthalpy of phase transition

Entropy of phase transition

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 by: 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

=  + 

By formula: C₂H₃Cl₃ = C₂H₂Cl₂ + HCl

 +  =

By formula: C₂H₂Cl₂ + HCl = C₂H₃Cl₃

=

By formula: C₂H₃Cl₃ = C₂H₃Cl₃

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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LL - Sharon G. Lias and Joel F. Liebman

Ionization energy determinations

Appearance energy determinations

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm^-1 resolution
• GAS (90 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm^-1 resolution

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

• gas

Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty

• gas; IFS66V (Bruker); 3-Term B-H Apodization
  0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
• gas; IFS66V (Bruker); Boxcar Apodization
  0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
• gas; IFS66V (Bruker); Happ Genzel Apodization
  0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
• gas; IFS66V (Bruker); NB Strong Apodization
  0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
• gas; IFS66V (Bruker); Triangular Apodization
  0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution

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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Kovats' RI, non-polar column, temperature ramp

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Kovats' RI, polar column, isothermal

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Kovats' RI, polar column, temperature ramp

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Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Normal alkane RI, non-polar column, isothermal

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Normal alkane RI, non-polar column, temperature ramp

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Normal alkane RI, non-polar column, custom temperature program

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Normal alkane RI, polar column, isothermal

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Normal alkane RI, polar column, temperature ramp

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Normal alkane RI, polar column, custom temperature program

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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.

Manion, 2002
Manion, J.A., Evaluated Enthalpies of Formation of the Stable Closed Shell C1 and C2 Chlorinated Hydrocarbons, J. Phys. Chem. Ref. Data, 2002, 31, 1, 123-172, https://doi.org/10.1063/1.1420703 . [all data]

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Mansson, Ringner, et al., 1971
Mansson, M.; Ringner, B.; Sunner, S., The enthalpies of combustion and formation of some simple chloroalkanes and chloralkenes 1,1,1-trichloroethane and 1,1-dichloroethene, J. Chem. Thermodyn., 1971, 3, 547-551. [all data]

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Andon, R.J.L.; Counsell, J.F.; Lee, D.A.; Martin, J.F., Thermodynamic properties of aliphatic halogen compounds. Part 2. Heat capacity of 1,1,1-trichloroethane, J. Chem. Soc. Faraday Trans., 1973, I 69, 1721-1726. [all data]

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Rubin, T.R.; Levedahl, B.H.; Yost, D.M., The heat capacity, heat of transition, vaporization, vapor pressure and entropy of 1,1,1-trichloroethane, J. Am. Chem. Soc., 1944, 66, 279-282. [all data]

Crowe and Smyth, 1950
Crowe, R.W.; Smyth, C.P., Heat capacities, dielectric constants and molecular rotational freedom in solid trichloroethanes and disubstituted propanes, J. Am. Chem. Soc., 1950, 72, 4009-4015. [all data]

Martin and Monti, 1988
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Andon, Counsell, et al., 1973, 2
Andon, R.J.L.; Counsell, J.F.; Lee, D.A.; Martin, J.F., Thermodynamic properties of aliphatic halogen compounds. Part 2.---Heat capacity of 1,1,1-trichloroethane, J. Chem. Soc., Faraday Trans. 1, 1973, 69, 0, 1721, https://doi.org/10.1039/f19736901721 . [all data]

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Stephenson and Malanowski, 1987
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Rao and Viswanath, 1977
Rao, Yaddanapudi J.; Viswanath, Dabir S., Integral isobaric heats of vaporization of benzene-chloroethane systems, J. Chem. Eng. Data, 1977, 22, 1, 36-38, https://doi.org/10.1021/je60072a011 . [all data]

Ambrose, Sprake, et al., 1973
Ambrose, D.; Sprake, C.H.S.; Townsend, R., Thermodynamic properties of aliphatic halogen compounds. Part 1.---Vapour pressure and critical properties of 1,1,1-trichloroethane, J. Chem. Soc., Faraday Trans. 1, 1973, 69, 0, 839, https://doi.org/10.1039/f19736900839 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Hasebe and Yoshida, 1991
Hasebe, T.; Yoshida, M., Polymorphism and molecular motions in 1,1,1-trichloroethane. Differential thermal analysis and 1H NMR, Fukushima Daigaku Kyoikugakubu Ronshu, Rika Hokoku, 1991, 48, 5-8. [all data]

Martin, 1982
Martin, C.A., Specific heat anomalies in some organic compounds, Therm. Anal., Proc. Int. Conf., 7th, 1982, 2, 829-835. [all data]

Levanova, Bushneva, et al., 1979
Levanova, s.V.; Bushneva, I.I.; Rodova, R.M.; Rozhnov, A.M.; Treger, Yu.A.; Aprelkin, A.S., Thermodynamic stability of chloroethanes in dehydrochlorination reactions, J. Appl. Chem. USSR, 1979, 52, 1439-1442. [all data]

Levanova, Treger, et al., 1975, 2
Levanova, S.V.; Treger, Yu.A.; Velichko, S.M.; Rozhnov, A.M.; Khlestkov, A.I.; Pisarev, V.V., Liquid-phase hydrochlorination of symmetrical dichloroethylenes, J. Appl. Chem. USSR, 1975, 48, 1628-1631, In original 1574. [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]

Hop, Holmes, et al., 1988
Hop, C.E.C.A.; Holmes, J.L.; Lossing, F.P.; Terlouw, J.K., The stability of [CCl₄]⁺, [Cl₂C-Cl-Cl]⁺, their dications, and neutral counterparts, Int. J. Mass Spectrom. Ion Processes, 1988, 83, 285. [all data]

Annino and Villalobos, 1999
Annino, R.; Villalobos, R., A strategy for the simplification and solution of complex chromatographic analysis problems utilizing two-dimensional mapping of retention indexes followed by computer modeling of heart cuts from serially coupled columns containing different stationary phases, J. Hi. Res. Chromatogr., 1999, 22, 10, 589-593. [all data]

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Dewulf, J.; Van Langenhove, H.; Everaert, M., Solid-phase microextraction of volatile organic compounds estimation of the sorption equilibrium from the Kováts index, effect of salinity and humic acids and the study of the kinetics by the development of an agitated/static layer model, J. Chromatogr. A, 1997, 761, 1-2, 205-217, https://doi.org/10.1016/S0021-9673(96)00810-2 . [all data]

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Villalobos, R., A window diagram for key component analysis in on-line gas chromatography, J. Hi. Res. Chromatogr., 1995, 18, 6, 343-347, https://doi.org/10.1002/jhrc.1240180604 . [all data]

Castello and Gerbino, 1988
Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 1988, 437, 33-45, https://doi.org/10.1016/S0021-9673(00)90369-8 . [all data]

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Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041 . [all data]

Goebel, 1982
Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 1982, 235, 1, 119-127, https://doi.org/10.1016/S0021-9673(00)95793-5 . [all data]

Shimadzu, 2003
Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003, retrieved from http://www.shimadzu.com/apps/form.cfm. [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

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White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

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Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 8, 446-451, https://doi.org/10.1002/jhrc.1240090806 . [all data]

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Zilka, L.; Matucha, M., Gas chromatographic analysis of chlorinated ethanes, J. Chromatogr., 1978, 148, 1, 229-235, https://doi.org/10.1016/S0021-9673(00)99342-7 . [all data]

Shimadzu, 2003, 2
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Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  AE	Appearance energy
  Cp,liquid	Constant pressure heat capacity of liquid
  Cp,solid	Constant pressure heat capacity of solid
  S°liquid	Entropy of liquid at standard conditions
  Tboil	Boiling point
  Tc	Critical temperature
  Tfus	Fusion (melting) point
  Ttriple	Triple point temperature
  Ttrs	Temperature of phase transition
  ΔHtrs	Enthalpy of phase transition
  ΔStrs	Entropy of phase transition
  ΔcH°liquid	Enthalpy of combustion of liquid at standard conditions
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions
  ΔfusH	Enthalpy of fusion
  ΔfusS	Entropy of fusion
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions
  ΔvapS	Entropy of vaporization

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