Ethane, 1,1,1-trichloro-
- Formula: C2H3Cl3
- Molecular weight: 133.404
- IUPAC Standard InChI: InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3
- IUPAC Standard InChIKey: UOCLXMDMGBRAIB-UHFFFAOYSA-N
- 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:
- 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
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, 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 |
|---|---|---|---|---|---|
| ΔfH°gas | -34.6 ± 0.5 | kcal/mol | Review | Manion, 2002 | derived from recommended ΔfHliquid° and ΔvapH°; DRB |
| ΔfH°gas | -34.51 ± 0.38 | kcal/mol | Ccb | Hu, Sinke, et al., 1972 | Reanalyzed by Cox and Pilcher, 1970, Original value = -34.89 ± 0.20 kcal/mol; see Hu and Sinke, 1969; ALS |
| ΔfH°gas | -34.01 ± 0.33 | kcal/mol | Ccr | Mansson, Ringner, et al., 1971 | ALS |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, 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 |
|---|---|---|---|---|---|
| ΔfH°liquid | -42.4 ± 0.5 | kcal/mol | Review | Manion, 2002 | weighted average of several measurements; DRB |
| ΔfH°liquid | -41.7 | kcal/mol | Eqk | Levanova, Treger, et al., 1975 | Flow reactor at 50°C; ALS |
| ΔfH°liquid | -42.68 ± 0.20 | kcal/mol | Ccb | Hu, Sinke, et al., 1972 | Reanalyzed by Cox and Pilcher, 1970, Original value = -42.0 ± 0.19 kcal/mol; see Hu and Sinke, 1969; ALS |
| ΔfH°liquid | -41.78 ± 0.33 | kcal/mol | Ccr | Mansson, Ringner, et al., 1971 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -264.83 ± 0.19 | kcal/mol | Ccb | Hu, Sinke, et al., 1972 | see Hu and Sinke, 1969; ALS |
| ΔcH°liquid | -265.80 ± 0.31 | kcal/mol | Ccr | Mansson, Ringner, et al., 1971 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 54.18 | cal/mol*K | N/A | Andon, Counsell, et al., 1973 | DH |
| S°liquid | 54.369 | cal/mol*K | N/A | Rubin, Levedahl, et al., 1944 | DH |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 34.51 | 298.15 | Andon, Counsell, et al., 1973 | T = 10 to 310 K.; DH |
| 33.20 | 257.29 | Crowe and Smyth, 1950 | T = 117 to 260 K. Value is unsmoothed experimental datum.; DH |
| 34.491 | 299.59 | Rubin, Levedahl, et al., 1944 | T = 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 |
|---|---|---|---|
| 29.4 | 225. | Martin and Monti, 1988 | T = 10 to 225 K. Data given graphically and estimated from graph.; DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, 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
=
+
By formula: C2H3Cl3 = C2H2Cl2 + HCl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 13.6 | kcal/mol | Eqk | Levanova, Bushneva, et al., 1979 | liquid phase |
| ΔrH° | 11.7 | kcal/mol | Eqk | Levanova, Bushneva, et al., 1979 | gas phase |
| ΔrH° | 13.61 ± 0.50 | kcal/mol | Eqk | Levanova, Treger, et al., 1975 | liquid phase; solvent: Nitrobenzene; Flow reactor at 50°C |
+
=
By formula: C2H2Cl2 + HCl = C2H3Cl3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -13.06 ± 0.20 | kcal/mol | Eqk | Hu, Sinke, et al., 1972 | gas phase; Heat of halogenation at 348-399 K |
=
By formula: C2H3Cl3 = C2H3Cl3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 2.0 | kcal/mol | Ciso | Levanova, Treger, et al., 1975, 2 | gas phase |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, 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 |
|---|---|---|---|
| 11.0 | PE | Katsumata and Kimura, 1975 | LLK |
| 11.25 | PE | Katsumata and Kimura, 1975 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CCl3+ | 11.78 | CH3 | EI | Hop, Holmes, et al., 1988 | LL |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, 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]
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, Reaction thermochemistry data, Gas phase ion energetics data, 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 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 ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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