Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

1,1,1-Trichloroethane

Formula: CH3CCl3 (l)

CAS RN: 71-55-6

ATcT ID: 71-55-6*500

SMILES: CC(Cl)(Cl)Cl

InChI: InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3

InChIKey: UOCLXMDMGBRAIB-UHFFFAOYSA-N

Hills Formula: C2H3Cl3

2D Image:

Aliases: CH3CCl3; 1,1,1-Trichloroethane; alpha-Trichloroethane; Methyltrichloromethane; Methyl chloroform; HCC 140a; CCl3CH3

Relative Molecular Mass: 133.4033 ± 0.0031

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-183.87	-177.23	± 0.52	kJ/mol

Top contributors to the provenance of Δ_fH° of CH3CCl3 (l)

The 20 contributors listed below account only for 71.6% of the provenance of Δ_fH° of CH3CCl3 (l).
A total of 72 contributors would be needed to account for 90% of the provenance.

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
24.3	5890.2	CH3CCl3 (l) + 2 O2 (g) → 2 CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -264.83 ± 0.19 (×1.297) kcal/mol	Hu 1972
12.9	5958.1	CH2CCl2 (g) + HCl (g) → CH3CCl3 (g)	Δ_rG°(373.65 K) = 2.33 ± 0.45 kJ/mol	Hu 1972, 3rd Law, est unc
6.3	5960.2	CH2CCl2 (l) + 2 O2 (g) → 2 CO2 (g) + 2 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -261.90 ± 0.30 kcal/mol	Sinke 1958, Cox 1970, Manion 2002
5.2	5960.1	CH2CCl2 (l) + 2 O2 (g) → 2 CO2 (g) + 2 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -1095.94 ± 1.38 kJ/mol	Mansson 1971
3.5	5886.4	2 CH3CCl3 (g) → CCl3CCl3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = 13.43 ± 0.9 kcal/mol	Ruscic W1RO
3.4	5889.1	CH3CCl3 (l) → CH3CCl3 (g)	Δ_rH°(298.15 K) = 32.62 ± 0.14 kJ/mol	Majer 1985
2.7	5890.3	CH3CCl3 (l) + 2 O2 (g) → 2 CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -1112.09 ± 1.28 (×2.378) kJ/mol	Mansson 1971
1.7	5896.1	CH2ClCHCl2 (l) → CH3CCl3 (l)	Δ_rH°(423 K) = 8.7 ± 1.7 kJ/mol	Levanova 1975, Levanova 1975a, Manion 2002, 2nd Law
1.3	5977.4	CCl2CCl2 (g) + CH2CH2 (g) → 2 CH2CCl2 (g)	Δ_rH°(0 K) = -5.63 ± 0.85 kcal/mol	Ruscic W1RO
1.1	5977.2	CCl2CCl2 (g) + CH2CH2 (g) → 2 CH2CCl2 (g)	Δ_rH°(0 K) = -4.75 ± 0.90 kcal/mol	Ruscic G4
1.1	5977.1	CCl2CCl2 (g) + CH2CH2 (g) → 2 CH2CCl2 (g)	Δ_rH°(0 K) = -4.83 ± 0.90 kcal/mol	Ruscic G3X
1.0	5908.4	CHCl2CCl3 (g) → 2 C (g) + H (g) + 5 Cl (g)	Δ_rH°(0 K) = 569.65 ± 1.50 kcal/mol	Ruscic W1RO
0.9	5908.2	CHCl2CCl3 (g) → 2 C (g) + H (g) + 5 Cl (g)	Δ_rH°(0 K) = 572.10 ± 1.60 kcal/mol	Ruscic G4
0.9	5977.3	CCl2CCl2 (g) + CH2CH2 (g) → 2 CH2CCl2 (g)	Δ_rH°(0 K) = -4.73 ± 1.00 kcal/mol	Ruscic CBS-n
0.9	5887.4	CH3CCl3 (g) + CH3CH3 (g) → CH3CHCl2 (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = -4.50 ± 0.9 (×1.091) kcal/mol	Ruscic W1RO
0.8	5887.2	CH3CCl3 (g) + CH3CH3 (g) → CH3CHCl2 (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = -2.95 ± 1.0 kcal/mol	Ruscic G4
0.7	5887.1	CH3CCl3 (g) + CH3CH3 (g) → CH3CHCl2 (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = -2.63 ± 1.1 kcal/mol	Ruscic G3X
0.7	5888.4	CH3CCl3 (g) + CH3CH2Cl (g) → 2 CH3CHCl2 (g)	Δ_rH°(0 K) = -3.18 ± 0.9 (×1.044) kcal/mol	Ruscic W1RO
0.6	5903.4	CH2ClCCl3 (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH3CCl3 (g)	Δ_rH°(0 K) = -4.71 ± 0.9 kcal/mol	Ruscic W1RO
0.6	5909.4	CHCl2CCl3 (g) + CH3CH2Cl (g) → 2 CH3CCl3 (g)	Δ_rH°(0 K) = -4.91 ± 0.9 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CCl3 (l)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.

Correlation Coefficent (%)	Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
96.3	1,1,1-Trichloroethane	CH3CCl3 (g)		-134.01	-144.59	± 0.51	kJ/mol	133.4033 ± 0.0031	71-55-6*0
65.8	1,1-Dichloroethene	CH2CCl2 (g)		9.27	3.28	± 0.50	kJ/mol	96.9427 ± 0.0024	75-35-4*0
63.3	1,1-Dichloroethene	CH2CCl2 (l)			-23.47	± 0.51	kJ/mol	96.9427 ± 0.0024	75-35-4*500
57.9	trans-1,2-Dichloroethene	CHClCHCl (g, trans)	$C(\Cl)=C/Cl$	5.62	0.20	± 0.55	kJ/mol	96.9427 ± 0.0024	156-60-5*0
57.8	1,2-Dichloroethene	CHClCHCl (g)		3.79	-1.53	± 0.55	kJ/mol	96.9427 ± 0.0024	540-59-0*0
57.8	cis-1,2-Dichloroethene	CHClCHCl (g, cis)	$C(\Cl)=C\Cl$	3.79	-2.21	± 0.55	kJ/mol	96.9427 ± 0.0024	156-59-2*0
34.8	Pentachloroethane	CHCl2CCl3 (g)		-150.5	-156.5	± 1.9	kJ/mol	202.2928 ± 0.0048	76-01-7*0
26.5	1,1,2-Trichloroethane	CH2ClCHCl2 (l)			-187.6	± 1.1	kJ/mol	133.4033 ± 0.0031	79-00-5*500
26.4	1,1,2-Trichloroethane	CH2ClCHCl2 (g)		-135.7	-147.3	± 1.1	kJ/mol	133.4033 ± 0.0031	79-00-5*0
24.3	Tetrachloroethene	CCl2CCl2 (g)		-20.58	-21.45	± 0.99	kJ/mol	165.8322 ± 0.0039	127-18-4*0

Most Influential reactions involving CH3CCl3 (l)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
0.982	5889.1	CH3CCl3 (l) → CH3CCl3 (g)	Δ_rH°(298.15 K) = 32.62 ± 0.14 kJ/mol	Majer 1985
0.404	5896.1	CH2ClCHCl2 (l) → CH3CCl3 (l)	Δ_rH°(423 K) = 8.7 ± 1.7 kJ/mol	Levanova 1975, Levanova 1975a, Manion 2002, 2nd Law
0.249	5890.2	CH3CCl3 (l) + 2 O2 (g) → 2 CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -264.83 ± 0.19 (×1.297) kcal/mol	Hu 1972
0.028	5890.3	CH3CCl3 (l) + 2 O2 (g) → 2 CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -1112.09 ± 1.28 (×2.378) kJ/mol	Mansson 1971

References

1		B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited. J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2		B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, Active Thermochemical Tables: Thermochemistry for the 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
5		B. Ruscic, Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables. Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
6		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [5] and Ruscic and Bross[6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement

This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.