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:
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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
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Reaction thermochemistry data

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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- = +

By formula: C₂H₃Cl₃ = C₂H₂Cl₂ + HCl

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.6	kcal/mol	Eqk	Levanova, Bushneva, et al., 1979	liquid phase
Δ_rH°	11.7	kcal/mol	Eqk	Levanova, Bushneva, et al., 1979	gas phase
Δ_rH°	13.61 ± 0.50	kcal/mol	Eqk	Levanova, Treger, et al., 1975	liquid phase; solvent: Nitrobenzene; Flow reactor at 50°C

+ = Ethane, 1,1,1-trichloro-

By formula: C₂H₂Cl₂ + HCl = C₂H₃Cl₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-13.06 ± 0.20	kcal/mol	Eqk	Hu, Sinke, et al., 1972	gas phase; Heat of halogenation at 348-399 K

= Ethane, 1,1,1-trichloro-

By formula: C₂H₃Cl₃ = C₂H₃Cl₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.0	kcal/mol	Ciso	Levanova, Treger, et al., 1975, 2	gas phase

Henry's Law data

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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)

k°_H (mol/(kg*bar))	d(ln(k_H))/d(1/T) (K)	Method	Reference	Comment
0.058	3900.	L	N/A
0.068	3800.	M	N/A
0.060	3100.	M	N/A
0.071	4700.	C	N/A
0.059	3200.	X	N/A
0.053		M	N/A
0.057	3200.	M	N/A
0.087		X	N/A	Value given here as cited in missing citation.
0.063	3700.	X	N/A
0.061	3500.	M	N/A
0.058	3400.	X	N/A
0.051	5200.	X	N/A
0.057	3400.	X	N/A
0.058	4000.	X	Barr and Newsham, 1987
0.059	4100.	M	Gossett, 1987
0.059	4100.	X	N/A
0.058	4200.	X	N/A
0.059	4300.	X	N/A
0.059	4300.	M	N/A
0.077	3200.	M	N/A
0.22	1700.	X	N/A
0.050	4400.	X	Leighton and Calo, 1981
0.036		L	N/A
0.027	7000.	X	N/A
0.11	4600.	X	N/A
0.034		V	N/A
0.040		V	N/A	Value at T = 293. K.
0.11		V	N/A	Value at T = 275. K.
0.062		V	N/A
0.029		M	Pearson and McConnell, 1975	The same data was also published in missing citation. Value at T = 293. K.

Gas phase ion energetics data

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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

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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
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]

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]

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

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Symbols used in this document:

AE Appearance energy

d(ln(k_H))/d(1/T) Temperature dependence parameter for Henry's Law constant

k°_H Henry's Law constant at 298.15K

Δ_rH° Enthalpy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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AE	Appearance energy
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
Δ_rH°	Enthalpy of reaction at standard conditions