Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

Ethane, 1,1,1-trichloro-

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-145. ± 2.kJ/molReviewManion, 2002derived from recommended «DELTA»fHliquid° and «DELTA»vapH°; DRB
Deltafgas-144.4 ± 1.6kJ/molCcbHu, Sinke, et al., 1972Reanalyzed by Cox and Pilcher, 1970, Original value = -146.0 ± 0.84 kJ/mol; see Hu and Sinke, 1969; ALS
Deltafgas-142.3 ± 1.4kJ/molCcrMansson, Ringner, et al., 1971ALS

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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:
DRB - Donald R. Burgess, Jr.
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
Deltafliquid-177. ± 2.kJ/molReviewManion, 2002weighted average of several measurements; DRB
Deltafliquid-174.kJ/molEqkLevanova, Treger, et al., 1975Flow reactor at 50°C; ALS
Deltafliquid-178.6 ± 0.84kJ/molCcbHu, Sinke, et al., 1972Reanalyzed by Cox and Pilcher, 1970, Original value = -176. ± 0.79 kJ/mol; see Hu and Sinke, 1969; ALS
Deltafliquid-174.8 ± 1.4kJ/molCcrMansson, Ringner, et al., 1971ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1108.0 ± 0.79kJ/molCcbHu, Sinke, et al., 1972see Hu and Sinke, 1969; ALS
Deltacliquid-1112.1 ± 1.3kJ/molCcrMansson, Ringner, et al., 1971ALS
Quantity Value Units Method Reference Comment
liquid226.7J/mol*KN/AAndon, Counsell, et al., 1973DH
liquid227.48J/mol*KN/ARubin, Levedahl, et al., 1944DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
144.4298.15Andon, Counsell, et al., 1973T = 10 to 310 K.; DH
138.9257.29Crowe and Smyth, 1950T = 117 to 260 K. Value is unsmoothed experimental datum.; DH
144.31299.59Rubin, Levedahl, et al., 1944T = 12 to 300 K. Value is unsmoothed experimental datum.; DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
123.225.Martin and Monti, 1988T = 10 to 225 K. Data given graphically and estimated from graph.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein 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

Quantity Value Units Method Reference Comment
Tboil347.2 ± 0.2KAVGN/AAverage of 13 out of 15 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus240. ± 7.KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple243.13KN/AAndon, Counsell, et al., 1973, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple240.1KN/ACrowe and Smyth, 1950, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.2 K; TRC
Ttriple240.2KN/ARubin, Levedahl, et al., 1944, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc548.4KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap32.5 ± 0.1kJ/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
29.86347.2N/AMajer and Svoboda, 1985 
33.313286.53N/ARubin, Levedahl, et al., 1944P = 10.26 kPa; DH
32.3310.AStephenson and Malanowski, 1987Based on data from 295. - 372. K.; AC
30.5364.AStephenson and Malanowski, 1987Based on data from 349. - 408. K.; AC
29.4414.AStephenson and Malanowski, 1987Based on data from 399. - 487. K.; AC
29.5494.AStephenson and Malanowski, 1987Based on data from 479. - 545. K.; AC
32.4344.N/ARao and Viswanath, 1977AC
37.6211.N/AAmbrose, Sprake, et al., 1973Based on data from 196. - 298. K.; AC
33.4279.N/ARubin, Levedahl, et al., 1944Based on data from 268. - 290. K.; AC
33.4 ± 0.1284.CRubin, Levedahl, et al., 1944AC

Entropy of vaporization

DeltavapS (J/mol*K) Temperature (K) Reference Comment
116.26286.53Rubin, Levedahl, et al., 1944P; DH

Antoine Equation Parameters

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

View plot Requires a JavaScript / HTML 5 canvas capable browser.

Temperature (K) A B C Reference Comment
267.79 - 290.075.886072210.17934.902Rubin, Levedahl, et al., 1944Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
1.88240.1Andon, Counsell, et al., 1973, 2See also Domalski and Hearing, 1996.; AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
1.02205.Domalski and Hearing, 1996CAL
33.31223.6
7.84240.1
33.3224.2
7.8240.2
33.3224.8
9.67243.1

Temperature of phase transition

Ttrs (K) Initial Phase Final Phase Reference Comment
225.0crystaline, IIcrystaline, IbHasebe and Yoshida, 1991DH
236.7crystaline, IaliquidHasebe and Yoshida, 1991DH
242.90crystaline, IbliquidHasebe and Yoshida, 1991DH

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
7.490224.80crystaline, IIcrystaline, IAndon, Counsell, et al., 1973DH
2.350243.13crystaline, IliquidAndon, Counsell, et al., 1973DH
7.473224.20crystaline, IIcrystaline, IRubin, Levedahl, et al., 1944DH
1.880240.2crystaline, IliquidRubin, Levedahl, et al., 1944H estimated because of errors in Cp above 225 K. Not used in calulation of entropy.; DH
7.470224.5crystaline, IIcrystaline, IMartin, 1982DH
1.550240.9crystaline, IliquidMartin, 1982DH
0.210205.crystaline, IIIcrystaline, IICrowe and Smyth, 1950DH
7.450223.6crystaline, IIcrystaline, ICrowe and Smyth, 1950DH
1.880240.1crystaline, IliquidCrowe and Smyth, 1950DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
33.32224.80crystaline, IIcrystaline, IAndon, Counsell, et al., 1973DH
9.67243.13crystaline, IliquidAndon, Counsell, et al., 1973DH
33.33224.20crystaline, IIcrystaline, IRubin, Levedahl, et al., 1944DH
7.8240.2crystaline, IliquidRubin, Levedahl, et al., 1944H; DH
33.3224.5crystaline, IIcrystaline, IMartin, 1982DH
6.43240.9crystaline, IliquidMartin, 1982DH
1.0205.crystaline, IIIcrystaline, IICrowe and Smyth, 1950DH
33.3223.6crystaline, IIcrystaline, ICrowe and Smyth, 1950DH
7.8240.1crystaline, IliquidCrowe and Smyth, 1950DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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: 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

Ethane, 1,1,1-trichloro- = Ethene, 1,1-dichloro- + Hydrogen chloride

By formula: C2H3Cl3 = C2H2Cl2 + HCl

Quantity Value Units Method Reference Comment
Deltar56.9kJ/molEqkLevanova, Bushneva, et al., 1979liquid phase
Deltar49.0kJ/molEqkLevanova, Bushneva, et al., 1979gas phase
Deltar56.9 ± 2.1kJ/molEqkLevanova, Treger, et al., 1975liquid phase; solvent: Nitrobenzene; Flow reactor at 50°C

Ethene, 1,1-dichloro- + Hydrogen chloride = Ethane, 1,1,1-trichloro-

By formula: C2H2Cl2 + HCl = C2H3Cl3

Quantity Value Units Method Reference Comment
Deltar-54.64 ± 0.84kJ/molEqkHu, Sinke, et al., 1972gas phase; Heat of halogenation at 348-399 K

Ethane, 1,1,2-trichloro- = Ethane, 1,1,1-trichloro-

By formula: C2H3Cl3 = C2H3Cl3

Quantity Value Units Method Reference Comment
Deltar8.4kJ/molCisoLevanova, Treger, et al., 1975, 2gas phase

Henry's Law data

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), 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)

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

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.0583900.LN/A 
0.0683800.MN/A 
0.0603100.MN/A 
0.0714700.CN/A 
0.0593200.XN/A 
0.053 MN/A 
0.0573200.MN/A 
0.087 XN/AValue given here as cited in missing citation.
0.0633700.XN/A 
0.0613500.MN/A 
0.0583400.XN/A 
0.0515200.XN/A 
0.0573400.XN/A 
0.0584000.XBarr and Newsham, 1987 
0.0594100.MGossett, 1987 
0.0594100.XN/A 
0.0584200.XN/A 
0.0594300.XN/A 
0.0594300.MN/A 
0.0773200.MN/A 
0.221700.XN/A 
0.0504400.XLeighton and Calo, 1981 
0.036 LN/A 
0.0277000.XN/A 
0.114600.XN/A 
0.034 VN/A 
0.040 VN/AValue at T = 293. K.
0.11 VN/AValue at T = 275. K.
0.062 VN/A 
0.029 MPearson and McConnell, 1975The same data was also published in missing citation. Value at T = 293. K.

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LL - Sharon G. Lias and Joel F. Liebman

Ionization energy determinations

IE (eV) Method Reference Comment
11.0PEKatsumata and Kimura, 1975LLK
11.25PEKatsumata and Kimura, 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CCl3+11.78CH3EIHop, Holmes, et al., 1988LL

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

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

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center, 1998.
NIST MS number 290899

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

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

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]

Hu, Sinke, et al., 1972
Hu, A.T.; Sinke, G.C.; Mintz, M.J., The enthalpy of formation of 1,1,1-trichloroethane from enthalpy of combustion and equilibrium studies, J. Chem. Thermodyn., 1972, 4, 239-245. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Hu and Sinke, 1969
Hu, A.T.; Sinke, G.C., Combustion calorimetry of some chlorinated organic compounds, J. Chem. Thermodyn., 1969, 1, 507-513. [all data]

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]

Levanova, Treger, et al., 1975
Levanova, S.V.; Treger, Yu.A.; Velichko, S.M.; Rozhnov, A.M.; Bshneva, L.I.; Talanov, A.I., Equilibrium of the vinylidene chloride-methylchloroform system, Zh. Prikl. Khim. (Leningrad), 1975, 42, 480-481. [all data]

Andon, Counsell, et al., 1973
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]

Rubin, Levedahl, et al., 1944
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
Martin, C.A.; Monti, G.A., Specific heat analysis in 1,1,1-trichloroethane, Thermochim. Acta, 1988, 134, 27-34. [all data]

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]

Crowe and Smyth, 1950, 2
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. [all data]

Rubin, Levedahl, et al., 1944, 2
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. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

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]

Barr and Newsham, 1987
Barr, R.S.; Newsham, D.M.T., Phase Equilibrtia in Very Dilute Mixtures of Water and Chlorinated Hydrocarbons. Part I - Experimental Results, Fluid Phase Equilibria, 1987, 35, 189-205. [all data]

Gossett, 1987
Gossett, J.M., Measurement of Henry's Law Constants for C1 and C2 Chlorinated Hydrocarbons, Environ. Sci. Technol., 1987, 21, 202-208. [all data]

Leighton and Calo, 1981
Leighton, D.T.; Calo, J.M., Distribution Coefficients of Chlorinated Hydrocarbons in Dilute Air-Water Systems for Groundwater Contamination Applications, J. Chem. Eng. Data, 1981, 26, 382-385. [all data]

Pearson and McConnell, 1975
Pearson, C.R.; McConnell, G., Chlorinated C1 and C2 Hydrocarbons in the Marine Environment, Proc. R. Soc. London, B, 1975, 189, 305-332. [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]


Notes

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