Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Chloride

Formula: Cl- (g)

CAS RN: 16887-00-6

ATcT ID: 16887-00-6*0

SMILES: [Cl-]

InChI: InChI=1S/ClH/h1H/p-1

InChIKey: VEXZGXHMUGYJMC-UHFFFAOYSA-M

InChI: InChI=1S/Cl/q-1

InChIKey: SCJSKMYJIYDUHN-UHFFFAOYSA-N

Hills Formula: Cl1-

2D Image:

Aliases: Cl-; Chloride; Chloride ion; Chloride anion; Chloride ion (1-); Perchloride; Perchloride ion; Perchloride anion; Perchloride ion (1-); Chlorine atom cation; Chlorine atom ion (1-); Chlorine cation; Chlorine ion (1-); Atomic chlorine cation; Atomic chlorine ion (1-); Monochlorine cation; Monochlorine ion (1-)

Relative Molecular Mass: 35.45325 ± 0.00090

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-228.953	-227.346	± 0.0021	kJ/mol

3D Image of Cl- (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of Cl- (g)

The 4 contributors listed below account for 93.0% of the provenance of Δ_fH° of Cl- (g).

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
66.4	759.2	Cl- (g) → Cl (g)	Δ_rH°(0 K) = 29138.59 ± 0.22 cm-1	Berzinsh 1995
12.8	759.1	Cl- (g) → Cl (g)	Δ_rH°(0 K) = 29138.3 ± 0.5 cm-1	Trainham 1987, Larson 1988
8.9	741.7	Cl2 (g) → 2 Cl (g)	Δ_rH°(0 K) = 19999.12 ± 0.2 cm-1	Douglas 1975, est unc
4.7	748.1	Cl2 (g) → Cl+ (g) + Cl- (g)	Δ_rH°(0 K) = 95451.6 ± 1.1 cm-1	Mollet 2010

Top 10 species with enthalpies of formation correlated to the Δ_fH° of Cl- (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
36.5	Chlorine atom	Cl (g)	119.621	121.302	± 0.0011	kJ/mol	35.45270 ± 0.00090	22537-15-1*0
36.5	Chlorine atom	Cl (g, 2P3/2)	119.621	121.228	± 0.0011	kJ/mol	35.45270 ± 0.00090	22537-15-1*1
36.5	Chlorine atom	Cl (g, 2P1/2)	130.176	131.783	± 0.0011	kJ/mol	35.45270 ± 0.00090	22537-15-1*2
36.1	Hydrogen chloride	HCl (g)	-91.988	-92.172	± 0.0062	kJ/mol	36.46064 ± 0.00090	7647-01-0*0
21.9	Chlorine atom cation	Cl+ (g)	1370.807	1372.603	± 0.0021	kJ/mol	35.45215 ± 0.00090	24203-47-2*0
13.6	Chloroniumyl ion	[HCl]+ (g)	1137.798	1137.732	± 0.0051	kJ/mol	36.46009 ± 0.00090	12258-94-5*0
8.4	Hydrogen chloride	HCl (aq)		-166.990	± 0.023	kJ/mol	36.46064 ± 0.00090	7647-01-0*800
8.4	Chloride	Cl- (aq)		-166.990	± 0.023	kJ/mol	35.45325 ± 0.00090	16887-00-6*800
8.4	Hydrogen chloride	HCl (aq, 100 H2O)		-165.756	± 0.023	kJ/mol	36.46064 ± 0.00090	7647-01-0*828
8.3	Hydrogen chloride	HCl (aq, 2439 H2O)		-166.712	± 0.023	kJ/mol	36.46064 ± 0.00090	7647-01-0*951

Most Influential reactions involving Cl- (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
0.976	760.2	[Cl]-2 (g) → Cl- (g)	Δ_rH°(0 K) = -6.579 ± 0.050 eV	Ruscic W1RO
0.785	759.2	Cl- (g) → Cl (g)	Δ_rH°(0 K) = 29138.59 ± 0.22 cm-1	Berzinsh 1995
0.559	788.1	HCl (g) → H+ (g) + Cl- (g)	Δ_rH°(0 K) = 116289.0 ± 0.6 cm-1	Martin 1998, note HCl
0.475	764.2	Cl- (g) + Cl2 (g) → [Cl2]- (g) + Cl (g)	Δ_rH°(0 K) = 1.208 ± 0.005 eV	Feller 2016a, est unc
0.354	777.6	[Cl3]- (g) → Cl2 (g) + Cl- (g)	Δ_rH°(0 K) = 23.8 ± 0.50 kcal/mol	Thanthiriwatte 2014
0.248	788.2	HCl (g) → H+ (g) + Cl- (g)	Δ_rH°(0 K) = 116287.7 ± 0.9 cm-1	Hu 2003, note HCl
0.152	759.1	Cl- (g) → Cl (g)	Δ_rH°(0 K) = 29138.3 ± 0.5 cm-1	Trainham 1987, Larson 1988
0.122	1380.2	[IO]- (g) + Cl- (g) → [ClO]- (g) + I- (g)	Δ_rH°(0 K) = 5.74 ± 0.6 kcal/mol	Peterson 2006
0.107	796.2	2 HCl (g) → [HClH]+ (g) + Cl- (g)	Δ_rH°(0 K) = 199.92 ± 0.8 kcal/mol	Ruscic W1U, Ruscic W1RO
0.089	7245.2	[C6H5O]- (g) + HCl (g) → C6H5OH (g) + Cl- (g)	Δ_rG°(500 K) = -13.2 ± 0.5 kcal/mol	Cumming 1978
0.068	796.1	2 HCl (g) → [HClH]+ (g) + Cl- (g)	Δ_rH°(0 K) = 200.42 ± 1.0 kcal/mol	Ruscic G4
0.062	777.1	[Cl3]- (g) → Cl2 (g) + Cl- (g)	Δ_rH°(0 K) = 99 ± 5 kJ/mol	Nizzi 1998
0.060	748.1	Cl2 (g) → Cl+ (g) + Cl- (g)	Δ_rH°(0 K) = 95451.6 ± 1.1 cm-1	Mollet 2010
0.057	4937.1	HC(O)OH (g) + Cl- (g) → [HC(O)O]- (g) + HCl (g)	Δ_rG°(600 K) = 8.4 ± 0.2 (×2.709) kcal/mol	Cumming 1978
0.039	777.5	[Cl3]- (g) → Cl2 (g) + Cl- (g)	Δ_rH°(0 K) = 23.72 ± 1.50 kcal/mol	Ruscic W1RO
0.034	7245.5	[C6H5O]- (g) + HCl (g) → C6H5OH (g) + Cl- (g)	Δ_rH°(0 K) = -16.04 ± 0.8 kcal/mol	Ruscic W1RO
0.034	777.3	[Cl3]- (g) → Cl2 (g) + Cl- (g)	Δ_rH°(0 K) = 24.06 ± 1.60 kcal/mol	Ruscic G4
0.033	1403.1	HOI (g) + Cl- (g) → HOCl (g) + I- (g)	Δ_rH°(0 K) = 23.9 ± 15 kJ/mol	Hassanzadeh 1997, est unc
0.029	777.2	[Cl3]- (g) → Cl2 (g) + Cl- (g)	Δ_rH°(0 K) = 24.75 ± 1.72 kcal/mol	Ruscic G3X
0.029	6073.1	[CCl3]- (g) → CCl2 (g, singlet) + Cl- (g)	Δ_rH°(0 K) = 1.31 ± 0.12 eV	Paulino 1991

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.