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].

Dichlorine

Formula: Cl2 (aq, undissoc)

CAS RN: 7782-50-5

ATcT ID: 7782-50-5*1000

SMILES: ClCl

InChI: InChI=1S/Cl2/c1-2

InChIKey: KZBUYRJDOAKODT-UHFFFAOYSA-N

Hills Formula: Cl2

2D Image:

Aliases: Cl2; Dichlorine; Chlorine molecule; Chlorine; Molecular chlorine; Diatomic chlorine; Bertholite

Relative Molecular Mass: 70.9054 ± 0.0018

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-16.473	± 0.090	kJ/mol

Top contributors to the provenance of Δ_fH° of Cl2 (aq, undissoc)

The 3 contributors listed below account for 92.4% of the provenance of Δ_fH° of Cl2 (aq, undissoc).

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
80.8	751.1	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rG°(298.15 K) = 5.924 ± 0.10 kJ/mol	Young 1983, Adams 1937, est unc, 3rd Law
8.9	751.2	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rH°(298.15 K) = -16.535 ± 0.30 kJ/mol	Young 1983, Adams 1937, est unc, 2nd Law
2.5	751.9	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rG°(298.15 K) = 6.412 ± 0.56 kJ/mol	Deshwal 2015, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of Cl2 (aq, undissoc)

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°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
1.8	Hypochlorous acid	HOCl (aq, undissoc)	-125.526	± 0.050	kJ/mol	52.46004 ± 0.00095	7790-92-3*1000
1.2	Hypochlorite	[ClO]- (aq)	-110.488	± 0.076	kJ/mol	51.45265 ± 0.00095	14380-61-1*1000
1.2	Hypochlorous acid	HOCl (aq)	-110.488	± 0.076	kJ/mol	52.46004 ± 0.00095	7790-92-3*800

Most Influential reactions involving Cl2 (aq, undissoc)

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
0.808	751.1	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rG°(298.15 K) = 5.924 ± 0.10 kJ/mol	Young 1983, Adams 1937, est unc, 3rd Law
0.089	751.2	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rH°(298.15 K) = -16.535 ± 0.30 kJ/mol	Young 1983, Adams 1937, est unc, 2nd Law
0.027	1053.4	Cl2 (aq, undissoc) + H2O (cr,l) → HOCl (aq, undissoc) + H+ (aq) + Cl- (aq)	Δ_rG°(298.15 K) = 19.74 ± 0.62 kJ/mol	Whitney 1941, note unc
0.025	751.9	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rG°(298.15 K) = 6.412 ± 0.56 kJ/mol	Deshwal 2015, est unc
0.013	1053.1	Cl2 (aq, undissoc) + H2O (cr,l) → HOCl (aq, undissoc) + H+ (aq) + Cl- (aq)	Δ_rG°(298.15 K) = 19.09 ± 0.50 (×1.756) kJ/mol	Yadav 1981, Deshwal 2015, est unc
0.010	1054.1	Cl2 (aq, undissoc) + [OH]- (aq) → HOCl (aq, undissoc) + Cl- (aq)	Δ_rG°(298.15 K) = -59.9 ± 1.0 kJ/mol	Yadav 1981, Hikita 1973
0.009	751.11	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rG°(298.15 K) = 6.91 ± 0.62 (×1.509) kJ/mol	Whitney 1941, note unc
0.008	751.7	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rG°(298.15 K) = 6.921 ± 0.25 (×3.83) kJ/mol	Aleta 1986, Sander 2023, est unc
0.008	751.3	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rG°(298.15 K) = 6.94 ± 0.40 (×2.43) kJ/mol	NBS Tables 1989
0.008	751.5	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rG°(298.15 K) = 6.49 ± 1.00 kJ/mol	Alkan 2005, est unc, 3rd Law
0.000	751.6	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rH°(298.15 K) = -19.75 ± 2.00 (×1.646) kJ/mol	Alkan 2005, est unc, 2nd Law
0.000	1053.2	Cl2 (aq, undissoc) + H2O (cr,l) → HOCl (aq, undissoc) + H+ (aq) + Cl- (aq)	Δ_rG°(298.15 K) = 19.1 ± 4.0 kJ/mol	NBS Tables 1989
0.000	1054.2	Cl2 (aq, undissoc) + [OH]- (aq) → HOCl (aq, undissoc) + Cl- (aq)	Δ_rG°(298.15 K) = -14.53 ± 1. kcal/mol	Morris 1946, est unc
0.000	751.4	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rH°(298.15 K) = -23.4 ± 4.00 (×1.756) kJ/mol	NBS Tables 1989
0.000	751.8	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rH°(298.15 K) = -26.115 ± 10. kJ/mol	Aleta 1986, Sander 2023, est unc
0.000	1053.3	Cl2 (aq, undissoc) + H2O (cr,l) → HOCl (aq, undissoc) + H+ (aq) + Cl- (aq)	Δ_rH°(298.15 K) = 21.2 ± 4.0 (×2.89) kJ/mol	NBS Tables 1989
0.000	751.10	Cl2 (g) → Cl2 (aq, undissoc)	Δ_rH°(298.15 K) = -21.296 ± 16.5 kJ/mol	Deshwal 2015, est unc

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.