Ethane, 1,1,1-trichloro-

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Gas phase thermochemistry data

Go To: Top, 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 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
Δfgas-34.6 ± 0.5kcal/molReviewManion, 2002derived from recommended ΔfHliquid° and ΔvapH°; DRB
Δfgas-34.51 ± 0.38kcal/molCcbHu, Sinke, et al., 1972Reanalyzed by Cox and Pilcher, 1970, Original value = -34.89 ± 0.20 kcal/mol; see Hu and Sinke, 1969; ALS
Δfgas-34.01 ± 0.33kcal/molCcrMansson, Ringner, et al., 1971ALS

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

Quantity Value Units Method Reference Comment
Δfliquid-42.4 ± 0.5kcal/molReviewManion, 2002weighted average of several measurements; DRB
Δfliquid-41.7kcal/molEqkLevanova, Treger, et al., 1975Flow reactor at 50°C; ALS
Δfliquid-42.68 ± 0.20kcal/molCcbHu, Sinke, et al., 1972Reanalyzed by Cox and Pilcher, 1970, Original value = -42.0 ± 0.19 kcal/mol; see Hu and Sinke, 1969; ALS
Δfliquid-41.78 ± 0.33kcal/molCcrMansson, Ringner, et al., 1971ALS
Quantity Value Units Method Reference Comment
Δcliquid-264.83 ± 0.19kcal/molCcbHu, Sinke, et al., 1972see Hu and Sinke, 1969; ALS
Δcliquid-265.80 ± 0.31kcal/molCcrMansson, Ringner, et al., 1971ALS
Quantity Value Units Method Reference Comment
liquid54.18cal/mol*KN/AAndon, Counsell, et al., 1973DH
liquid54.369cal/mol*KN/ARubin, Levedahl, et al., 1944DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
34.51298.15Andon, Counsell, et al., 1973T = 10 to 310 K.; DH
33.20257.29Crowe and Smyth, 1950T = 117 to 260 K. Value is unsmoothed experimental datum.; DH
34.491299.59Rubin, Levedahl, et al., 1944T = 12 to 300 K. Value is unsmoothed experimental datum.; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
29.4225.Martin and Monti, 1988T = 10 to 225 K. Data given graphically and estimated from graph.; DH

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

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
Δvap7.77 ± 0.03kcal/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
7.137347.2N/AMajer and Svoboda, 1985 
7.9620286.53N/ARubin, Levedahl, et al., 1944P = 10.26 kPa; DH
7.72310.AStephenson and Malanowski, 1987Based on data from 295. to 372. K.; AC
7.29364.AStephenson and Malanowski, 1987Based on data from 349. to 408. K.; AC
7.03414.AStephenson and Malanowski, 1987Based on data from 399. to 487. K.; AC
7.05494.AStephenson and Malanowski, 1987Based on data from 479. to 545. K.; AC
7.74344.N/ARao and Viswanath, 1977AC
8.99211.N/AAmbrose, Sprake, et al., 1973Based on data from 196. to 298. K.; AC
7.98279.N/ARubin, Levedahl, et al., 1944Based on data from 268. to 290. K.; AC
7.98 ± 0.02284.CRubin, Levedahl, et al., 1944AC

Entropy of vaporization

ΔvapS (cal/mol*K) Temperature (K) Reference Comment
27.787286.53Rubin, Levedahl, et al., 1944P; DH

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
267.79 to 290.075.880362210.17934.902Rubin, Levedahl, et al., 1944Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
0.449240.1Andon, Counsell, et al., 1973, 2See also Domalski and Hearing, 1996.; AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
0.244205.Domalski and Hearing, 1996CAL
7.961223.6
1.87240.1
7.96224.2
1.9240.2
7.96224.8
2.31243.1

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

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
1.790224.80crystaline, IIcrystaline, IAndon, Counsell, et al., 1973DH
0.5617243.13crystaline, IliquidAndon, Counsell, et al., 1973DH
1.786224.20crystaline, IIcrystaline, IRubin, Levedahl, et al., 1944DH
0.4493240.2crystaline, IliquidRubin, Levedahl, et al., 1944H estimated because of errors in Cp above 225 K. Not used in calulation of entropy.; DH
1.785224.5crystaline, IIcrystaline, IMartin, 1982DH
0.3705240.9crystaline, IliquidMartin, 1982DH
0.0502205.crystaline, IIIcrystaline, IICrowe and Smyth, 1950DH
1.781223.6crystaline, IIcrystaline, ICrowe and Smyth, 1950DH
0.4493240.1crystaline, IliquidCrowe and Smyth, 1950DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
7.964224.80crystaline, IIcrystaline, IAndon, Counsell, et al., 1973DH
2.31243.13crystaline, IliquidAndon, Counsell, et al., 1973DH
7.966224.20crystaline, IIcrystaline, IRubin, Levedahl, et al., 1944DH
1.9240.2crystaline, IliquidRubin, Levedahl, et al., 1944H; DH
7.96224.5crystaline, IIcrystaline, IMartin, 1982DH
1.54240.9crystaline, IliquidMartin, 1982DH
0.24205.crystaline, IIIcrystaline, IICrowe and Smyth, 1950DH
7.96223.6crystaline, IIcrystaline, ICrowe and Smyth, 1950DH
1.9240.1crystaline, 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, 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
Δr13.6kcal/molEqkLevanova, Bushneva, et al., 1979liquid phase
Δr11.7kcal/molEqkLevanova, Bushneva, et al., 1979gas phase
Δr13.61 ± 0.50kcal/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
Δr-13.06 ± 0.20kcal/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
Δr2.0kcal/molCisoLevanova, Treger, et al., 1975, 2gas phase

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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, 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, 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

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Mass spectrum
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Additional Data

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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

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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), 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]

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, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References