Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm-1 [6], as well as the study of the reversible reaction C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5 [7]

Chlorine atom

Formula: Cl (g)
CAS RN: 22537-15-1
ATcT ID: 22537-15-1*0
SMILES: [Cl]
InChI: InChI=1S/Cl
InChIKey: ZAMOUSCENKQFHK-UHFFFAOYSA-N
Hills Formula: Cl1

2D Image:

[Cl]
Aliases: Cl; Chlorine atom; Chlorine; Chloranyl; Atomic chlorine; Chlorine radical; Chloro radical; Monochlorine; Cl-atom
Relative Molecular Mass: 35.45270 ± 0.00090

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
119.621121.302± 0.0011kJ/mol

3D Image of Cl (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of Cl (g)

The 2 contributors listed below account for 97.0% of the provenance of ΔfH° 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
67.1720.7 Cl2 (g) → 2 Cl (g) ΔrH°(0 K) = 19999.12 ± 0.2 cm-1Douglas 1975, est unc
29.8720.6 Cl2 (g) → 2 Cl (g) ΔrH°(0 K) = 19999.09 ± 0.3 cm-1LeRoy 1971, note Cl2, LeRoy 1970d, LeRoy 1970b

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
99.9 Chlorine atomCl (g, 2P3/2)[Cl]119.621121.228± 0.0011kJ/mol35.45270 ±
0.00090
22537-15-1*1
99.9 Chlorine atomCl (g, 2P1/2)[Cl]130.176131.783± 0.0011kJ/mol35.45270 ±
0.00090
22537-15-1*2
60.3 Chlorine atom cationCl+ (g)[Cl+]1370.8071372.603± 0.0021kJ/mol35.45215 ±
0.00090
24203-47-2*0
36.5 ChlorideCl- (g)[Cl-]-228.953-227.346± 0.0021kJ/mol35.45325 ±
0.00090
16887-00-6*0
17.1 Chloroniumyl ion[HCl]+ (g)[ClH+]1137.7981137.732± 0.0051kJ/mol36.46009 ±
0.00090
12258-94-5*0
15.9 Hydrogen chlorideHCl (g)Cl-91.988-92.172± 0.0062kJ/mol36.46064 ±
0.00090
7647-01-0*0
8.1 Chlorine atom dication[Cl]+2 (g)[Cl++]3668.4753670.081± 0.013kJ/mol35.45160 ±
0.00090
15723-23-6*0
8.0 Iodine monochlorideICl (g)ICl19.02417.391± 0.013kJ/mol162.35717 ±
0.00090
7790-99-0*0
3.9 Hypochlorous acidHOCl (g)OCl-73.835-76.775± 0.026kJ/mol52.46004 ±
0.00095
7790-92-3*0
3.7 Hydrogen chlorideHCl (aq)Cl-166.989± 0.023kJ/mol36.46064 ±
0.00090
7647-01-0*800

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
1.000738.1 Cl (g) → Cl (g, 2P3/2) ΔrH°(0 K) = 0.00 ± 0.00 cm-1triv
1.000919.4 [ClOO]+ (g) → 2 O (g) Cl (g) ΔrH°(0 K) = -143.84 ± 1.50 kcal/molRuscic W1RO
0.9861309.1 ICl (g) → I (g) Cl (g) ΔrH°(0 K) = 17367.0 ± 1.0 cm-1Hulthen 1961, note ICl, Cl 35.45
0.928844.1 [ClF]- (g) → Cl (g) F- (g) ΔrH°(0 K) = 29.80 ± 0.2 kcal/molVassilakis 2014, est unc
0.927896.1 ClO (g) → Cl (g) O (g) ΔrH°(0 K) = 22182.3 ± 3 cm-1Coxon 1976, note ClO, note ClOa
0.9105687.1 CHCl2Br (g) Cl (g) → CHCl3 (g) Br (g) ΔrH°(0 K) = -0.642 ± 0.012 eVShuman 2008a
0.8045664.1 CH2ClBr (g) Cl (g) → CH2Cl2 (g) Br (g) ΔrH°(0 K) = -0.626 ± 0.014 eVLago 2005
0.7986021.1 ClCO (g) → Cl (g) CO (g) ΔrG°(222.5 K) = 2.32 ± 0.13 kcal/molNicovich 1990a, 3rd Law
0.785736.2 Cl- (g) → Cl (g) ΔrH°(0 K) = 29138.59 ± 0.22 cm-1Berzinsh 1995
0.7496314.1 C6H5C(O)Cl (g) → [C6H5CO]+ (g) Cl (g) ΔrH°(0 K) = 10.09 ± 0.01 eVTraeger 2009
0.729998.1 HOCl (g) → OH (g) Cl (g) ΔrH°(0 K) = 19287.9 ± 0.7 cm-1Barnes 1997
0.701925.2 ClOO (g) → Cl (g) O2 (g) ΔrG°(240 K) = -0.84 ± 0.40 kJ/molBaer 1991, 3rd Law, note unc
0.671720.7 Cl2 (g) → 2 Cl (g) ΔrH°(0 K) = 19999.12 ± 0.2 cm-1Douglas 1975, est unc
0.574729.1 Cl (g) → Cl+ (g) ΔrH°(0 K) = 104591.01 ± 0.14 cm-1Yang 2015, est unc
0.5365693.4 CBr2FCl (g) → C (g) + 2 Br (g) F (g) Cl (g) ΔrH°(0 K) = 312.84 ± 1.60 kcal/molRuscic G4
0.5365691.4 CF2ClBr (g) → C (g) + 2 F (g) Cl (g) Br (g) ΔrH°(0 K) = 365.48 ± 1.60 kcal/molRuscic G4
0.5365690.4 CHFClBr (g) → C (g) H (g) F (g) Cl (g) Br (g) ΔrH°(0 K) = 348.46 ± 1.60 kcal/molRuscic G4
0.5365692.4 CCl2FBr (g) → C (g) + 2 Cl (g) F (g) Br (g) ΔrH°(0 K) = 327.67 ± 1.60 kcal/molRuscic G4
0.4971035.8 HOCl(O)O (g) → H (g) Cl (g) + 3 O (g) ΔrH°(0 K) = 257.25 ± 0.35 kcal/molKarton 2017
0.4635691.3 CF2ClBr (g) → C (g) + 2 F (g) Cl (g) Br (g) ΔrH°(0 K) = 367.12 ± 1.72 kcal/molRuscic 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 21st 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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov
[DOI: 10.17038/CSE/1885923]
4   Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara,
Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction.
Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5   B. Ruscic and D. H. Bross,
Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects.
Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6   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]
7   T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton,
Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5.
Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8   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]
9   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 [8,9]).
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.