Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Chloroform

Formula: CHCl3 (g)

CAS RN: 67-66-3

ATcT ID: 67-66-3*0

SMILES: C(Cl)(Cl)Cl

InChI: InChI=1S/CHCl3/c2-1(3)4/h1H

InChIKey: HEDRZPFGACZZDS-UHFFFAOYSA-N

Hills Formula: C1H1Cl3

2D Image:

Aliases: CHCl3; Chloroform; Trichloromethane; Methane trichloride; Carbon trichloride; Methyl trichloride; Methenyl trichloride; Trichlorocarbon; CCl3H; UN 1888; RCRA U044; R 20; Halocarbon 20; Freon 20; FC 20; CFC 20; HCC 20; Genetron 20

Relative Molecular Mass: 119.3767 ± 0.0028

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-94.54	-99.44	± 0.39	kJ/mol

3D Image of CHCl3 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CHCl3 (g)

The 20 contributors listed below account only for 61.2% of the provenance of Δ_fH° of CHCl3 (g).
A total of 167 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
11.5	6473.6	CH2Cl2 (g) + CCl4 (g) → 2 CHCl3 (g)	Δ_rH°(0 K) = -3.11 ± 0.25 kcal/mol	Karton 2017
7.0	6356.5	CHCl3 (g) + 2 H (g) → CH3Cl (g) + 2 Cl (g)	Δ_rH°(0 K) = -41.52 ± 0.30 kcal/mol	Karton 2017
6.9	6353.8	CHCl3 (g) → C (g) + 3 Cl (g) + H (g)	Δ_rH°(0 K) = 329.79 ± 0.35 kcal/mol	Karton 2017
4.9	6472.6	CH3Cl (g) + CCl4 (g) → CH2Cl2 (g) + CHCl3 (g)	Δ_rH°(0 K) = -4.27 ± 0.25 kcal/mol	Karton 2017
3.9	6005.6	CCl4 (g) + 4 F (g) → CF4 (g) + 4 Cl (g)	Δ_rH°(0 K) = -160.16 ± 0.30 kcal/mol	Karton 2017
3.7	6756.8	CO2 (g) + CCl4 (g) → 2 CCl2O (g)	Δ_rH°(0 K) = 11.18 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
3.3	6398.6	CH2Cl2 (g) + Cl (g) → CHCl3 (g) + H (g)	Δ_rH°(0 K) = 21.34 ± 0.30 kcal/mol	Karton 2017
2.9	6471.6	CH4 (g) + CCl4 (g) → CH3Cl (g) + CHCl3 (g)	Δ_rH°(0 K) = -3.24 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
2.8	6469.7	CH4 (g) + CHCl3 (g) → CH2Cl2 (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.13 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
2.4	6001.9	CCl4 (g) → C (g) + 4 Cl (g)	Δ_rH°(0 K) = 305.34 ± 0.35 (×1.139) kcal/mol	Karton 2017
2.0	6278.6	CH3Cl (g) + 3 Cl (g) → CCl4 (g) + 3 H (g)	Δ_rH°(0 K) = 65.97 ± 0.30 (×1.139) kcal/mol	Karton 2017
1.8	6003.6	CCl4 (g) + 4 H (g) → CH4 (g) + 4 Cl (g)	Δ_rH°(0 K) = -87.18 ± 0.30 (×1.509) kcal/mol	Karton 2017, Karton 2011, Karton 2006
1.3	6358.2	CHCl3 (l) + 1/2 O2 (g) + H2O (cr,l) → CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -113.10 ± 0.8 kcal/mol	Hu 1969, est unc
1.1	6395.7	CH2Cl2 (g) → C (g) + 2 H (g) + 2 Cl (g)	Δ_rH°(0 K) = 351.13 ± 0.35 kcal/mol	Karton 2017
1.0	6355.5	CHCl3 (g) + Cl (g) → CCl4 (g) + H (g)	Δ_rH°(0 K) = 24.45 ± 0.30 kcal/mol	Karton 2017
0.9	6018.1	CCl3 (g) + Br2 (g) → CCl3Br (g) + Br (g)	Δ_rG°(437 K) = -3.5 ± 0.5 kcal/mol	Hudgens 1991, 3rd Law
0.8	6473.5	CH2Cl2 (g) + CCl4 (g) → 2 CHCl3 (g)	Δ_rH°(0 K) = -3.14 ± 0.9 kcal/mol	Ruscic W1RO
0.7	6290.1	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.834 ± 0.002 (×2.828) eV	Song 2001
0.7	6473.4	CH2Cl2 (g) + CCl4 (g) → 2 CHCl3 (g)	Δ_rH°(0 K) = -2.26 ± 1.0 kcal/mol	Ruscic G4
0.7	6397.7	CH2Cl2 (g) + H (g) → CH3Cl (g) + Cl (g)	Δ_rH°(0 K) = -20.18 ± 0.30 kcal/mol	Karton 2017

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CHCl3 (g)

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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
92.4	Chloroform	CHCl3 (l)		-130.84	± 0.42	kJ/mol	119.3767 ± 0.0028	67-66-3*590
67.8	Bromotrichloromethane	CCl3Br (g)	-29.82	-38.97	± 0.53	kJ/mol	198.2728 ± 0.0030	75-62-7*0
64.4	Tetrachloromethane	CCl4 (g)	-89.30	-91.47	± 0.41	kJ/mol	153.8215 ± 0.0037	56-23-5*0
64.1	Tetrachloromethane	CCl4 (l)	-104.57	-123.98	± 0.41	kJ/mol	153.8215 ± 0.0037	56-23-5*500
48.5	Dichloromethane	CH2Cl2 (g)	-86.86	-93.72	± 0.33	kJ/mol	84.9320 ± 0.0020	75-09-2*0
44.2	Dichloromethane	CH2Cl2 (l)		-122.72	± 0.37	kJ/mol	84.9320 ± 0.0020	75-09-2*590
32.5	Chloromethane	CH3Cl (g)	-74.67	-82.60	± 0.17	kJ/mol	50.4872 ± 0.0012	74-87-3*0
32.2	Chloromethane cation	[CH3Cl]+ (g)	1014.61	1007.84	± 0.17	kJ/mol	50.4867 ± 0.0012	12538-71-5*0
31.9	Chloromethane	CH3Cl (l)	-106.46	-102.50	± 0.17	kJ/mol	50.4872 ± 0.0012	74-87-3*590
30.6	Bromodichloromethane	CHCl2Br (g)	-34.8	-46.5	± 1.2	kJ/mol	163.8280 ± 0.0022	75-27-4*0

Most Influential reactions involving CHCl3 (g)

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
0.996	6357.1	CHCl3 (l) → CHCl3 (g)	Δ_rH°(298.15 K) = 31.40 ± 0.16 kJ/mol	Majer 1985
0.911	6457.1	CHCl2Br (g) + Cl (g) → CHCl3 (g) + Br (g)	Δ_rH°(0 K) = -0.642 ± 0.012 eV	Shuman 2008a
0.802	6368.1	Br2 (g) + CHCl3 (g) → HBr (g) + CCl3Br (g)	Δ_rH°(298.15 K) = -1.41 ± 0.10 kcal/mol	Mendenhall 1973, as quoted by Pedley 1986
0.320	6473.6	CH2Cl2 (g) + CCl4 (g) → 2 CHCl3 (g)	Δ_rH°(0 K) = -3.11 ± 0.25 kcal/mol	Karton 2017
0.259	6019.5	CHCl3 (g) → [CCl3]- (g) + H+ (g)	Δ_rH°(0 K) = 358.67 ± 0.90 kcal/mol	Ruscic W1RO
0.194	6472.6	CH3Cl (g) + CCl4 (g) → CH2Cl2 (g) + CHCl3 (g)	Δ_rH°(0 K) = -4.27 ± 0.25 kcal/mol	Karton 2017
0.140	6469.7	CH4 (g) + CHCl3 (g) → CH2Cl2 (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.13 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
0.123	6471.6	CH4 (g) + CCl4 (g) → CH3Cl (g) + CHCl3 (g)	Δ_rH°(0 K) = -3.24 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
0.086	6356.5	CHCl3 (g) + 2 H (g) → CH3Cl (g) + 2 Cl (g)	Δ_rH°(0 K) = -41.52 ± 0.30 kcal/mol	Karton 2017
0.085	6398.6	CH2Cl2 (g) + Cl (g) → CHCl3 (g) + H (g)	Δ_rH°(0 K) = 21.34 ± 0.30 kcal/mol	Karton 2017
0.071	6355.5	CHCl3 (g) + Cl (g) → CCl4 (g) + H (g)	Δ_rH°(0 K) = 24.45 ± 0.30 kcal/mol	Karton 2017
0.070	6353.8	CHCl3 (g) → C (g) + 3 Cl (g) + H (g)	Δ_rH°(0 K) = 329.79 ± 0.35 kcal/mol	Karton 2017
0.052	6019.3	CHCl3 (g) → [CCl3]- (g) + H+ (g)	Δ_rH°(0 K) = 359.61 ± 2.00 kcal/mol	Ruscic G4
0.039	6019.4	CHCl3 (g) → [CCl3]- (g) + H+ (g)	Δ_rH°(0 K) = 357.44 ± 2.30 kcal/mol	Ruscic CBS-n
0.037	6442.3	CHClF2 (g) + 2 Cl (g) → CHCl3 (g) + 2 F (g)	Δ_rH°(0 K) = 294.56 ± 5.3 kJ/mol	Csontos 2010
0.035	6019.2	CHCl3 (g) → [CCl3]- (g) + H+ (g)	Δ_rH°(0 K) = 358.62 ± 2.42 kcal/mol	Ruscic G3X
0.035	6442.2	CHClF2 (g) + 2 Cl (g) → CHCl3 (g) + 2 F (g)	Δ_rH°(0 K) = 70.36 ± 1.3 kcal/mol	Ruscic G4
0.034	6451.3	CHFCl2 (g) + Cl (g) → CHCl3 (g) + F (g)	Δ_rH°(0 K) = 34.09 ± 1.2 kcal/mol	Ruscic W1RO
0.030	6451.4	CHFCl2 (g) + Cl (g) → CHCl3 (g) + F (g)	Δ_rH°(0 K) = 139.40 ± 5.3 kJ/mol	Csontos 2010
0.030	6442.1	CHClF2 (g) + 2 Cl (g) → CHCl3 (g) + 2 F (g)	Δ_rH°(0 K) = 70.47 ± 1.4 kcal/mol	Ruscic G3X

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.