Selected ATcT [1, 2] enthalpy of formation based on version 1.122d of the Thermochemical Network [3]

This version of ATcT results was generated from an expansion of version 1.122b [4][5] to include the enthalpies of formation of methylamine, dimethylamine and trimethylamine that were used as reference values to derive the bond dissociation energies of 20 diatomic molecules containing 3d transition metals.[6].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Hydrogen chlorideHCl (g)Cl-91.989-92.173± 0.0062kJ/mol36.46064 ±
0.00090		7647-01-0*0

Representative Geometry of HCl (g)

spin ON           spin OFF
          

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

The 5 contributors listed below account for 90.9% of the provenance of ΔfH° of HCl (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
45.3664.1 HCl (g) → H+ (g) + Cl- (g) ΔrH°(0 K) = 116289.0 ± 0.6 cm-1Martin 1998, note HCl
20.1664.2 HCl (g) → H+ (g) + Cl- (g) ΔrH°(0 K) = 116287.7 ± 0.9 cm-1Hu 2003, note HCl
12.5659.1 HCl (g) → [HCl]+ (g) ΔrH°(0 K) = 102801.5 ± 1 cm-1Drescher 1993, note HCl
8.0651.2 Cl- (g) → Cl (g) ΔrH°(0 K) = 29138.59 ± 0.22 cm-1Berzinsh 1995
4.8665.1 [HCl]+ (g) → H (g) + Cl+ (g) ΔrH°(0 K) = 37537.0 ± 0.5 cm-1Michel 2002, note HCl

Top 10 species with enthalpies of formation correlated to the ΔfH° of HCl (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
36.1 ChlorideCl- (g)[Cl-]-228.953-227.346± 0.0021kJ/mol35.45325 ±
0.00090		16887-00-6*0
27.2 Chloroniumyl ion[HCl]+ (g)[ClH+]1137.7971137.731± 0.0051kJ/mol36.46009 ±
0.00090		12258-94-5*0
23.5 Hydrogen chlorideHCl (aq)Cl-166.993± 0.023kJ/mol36.46064 ±
0.00090		7647-01-0*800
23.5 ChlorideCl- (aq)[Cl-]-166.993± 0.023kJ/mol35.45325 ±
0.00090		16887-00-6*800
22.6 Hydrogen chlorideHCl (aq, 2439 H2O)Cl-166.714± 0.024kJ/mol36.46064 ±
0.00090		7647-01-0*951
22.5 Hydrogen chlorideHCl (aq, 2000 H2O)Cl-166.685± 0.024kJ/mol36.46064 ±
0.00090		7647-01-0*841
22.3 Hydrogen chlorideHCl (aq, 3000 H2O)Cl-166.743± 0.024kJ/mol36.46064 ±
0.00090		7647-01-0*842
22.3 Hydrogen chlorideHCl (aq, 1000 H2O)Cl-166.567± 0.024kJ/mol36.46064 ±
0.00090		7647-01-0*839
22.1 Hydrogen chlorideHCl (aq, 600 H2O)Cl-166.454± 0.024kJ/mol36.46064 ±
0.00090		7647-01-0*834
22.0 Hydrogen chlorideHCl (aq, 200 H2O)Cl-166.107± 0.024kJ/mol36.46064 ±
0.00090		7647-01-0*830

Most Influential reactions involving HCl (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
0.9633933.3 CH3Br (g) + HCl (g) → CH3Cl (g) + HBr (g) ΔrG°(449.3 K) = 10.036 ± 0.019 kJ/molBak 1948, 3rd Law
0.8273789.1 CH2CH2 (g) + HCl (g) → CH3CH2Cl (g) ΔrG°(471 K) = -10.007 ± 0.175 kJ/molLane 1953, 3rd Law
0.7953845.1 CH2CCl2 (g) + HCl (g) → CH3CCl3 (g) ΔrG°(373.65 K) = 2.33 ± 0.45 kJ/molHu 1972, 3rd Law, est unc
0.559664.1 HCl (g) → H+ (g) + Cl- (g) ΔrH°(0 K) = 116289.0 ± 0.6 cm-1Martin 1998, note HCl
0.4283831.1 CH3CHCl2 (cr,l) → CH2CHCl (g) + HCl (g) ΔrH°(308 K) = 93.24 ± 0.7 kJ/molLevanova 1976, Manion 2002, 2nd Law
0.3793828.2 CH3CHCl2 (g) → CH2CHCl (g) + HCl (g) ΔrG°(420.5 K) = 0.8 ± 0.7 kJ/molLevanova 1976, Manion 2002, 3rd Law
0.322659.1 HCl (g) → [HCl]+ (g) ΔrH°(0 K) = 102801.5 ± 1 cm-1Drescher 1993, note HCl
0.266678.1 HCl (g) → HCl (aq) ΔrH°(298.15 K) = -17.884 ± 0.010 kcal/molGunn 1963, Gunn 1964, as quoted by CODATA Key Vals, Vanderzee 1963
0.258660.7 [HCl]- (g) → HCl (g) ΔrH°(0 K) = -0.678 ± 0.050 eVRuscic W1RO
0.248664.2 HCl (g) → H+ (g) + Cl- (g) ΔrH°(0 K) = 116287.7 ± 0.9 cm-1Hu 2003, note HCl
0.246890.4 [ClOH2]+ (g) + HCl (g) → HOCl (g) + [HClH]+ (g) ΔrH°(0 K) = 18.82 ± 0.8 kcal/molRuscic W1RO
0.200680.1 HCl (g) → HCl (aq, 2439 H2O) ΔrH°(298.15 K) = -17.810 ± 0.012 kcal/molVanderzee 1963
0.1903827.2 HCCH (g) + HCl (g) → CH2CHCl (g) ΔrH°(0 K) = -107.17 ± 0.70 kJ/molHarding 2007
0.186678.5 HCl (g) → HCl (aq) ΔrG°(298.15 K) = -36.015 ± 0.050 kJ/molBates 1919, as quoted by CODATA Key Vals
0.186678.4 HCl (g) → HCl (aq) ΔrG°(298.15 K) = -36.009 ± 0.050 kJ/molAston 1955, as quoted by CODATA Key Vals
0.1853828.1 CH3CHCl2 (g) → CH2CHCl (g) + HCl (g) ΔrH°(403 K) = 61.7 ± 1.0 kJ/molLevanova 1976, Manion 2002, 2nd Law
0.1793823.7 CH2CHCl (g) + H2 (g) → CH2CH2 (g) + HCl (g) ΔrH°(0 K) = -60.54 ± 0.70 kJ/molHarding 2007
0.173660.4 [HCl]- (g) → HCl (g) ΔrH°(0 K) = -0.722 ± 0.061 eVRuscic G4
0.157890.2 [ClOH2]+ (g) + HCl (g) → HOCl (g) + [HClH]+ (g) ΔrH°(0 K) = 18.72 ± 1.0 kcal/molRuscic G4
0.1564644.1 C6H5Br (cr,l) + HCl (g) → C6H6 (cr,l) + 1/2 Br2 (cr,l) + 1/2 Cl2 (g) ΔrH°(298.15 K) = 19.98 ± 0.78 kcal/molChernick 1956, Hartley 1951
References (for your convenience, also available in RIS and BibTex format)
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. 1.122d of the Thermochemical Network, Argonne National Laboratory (2018); available at ATcT.anl.gov
4   B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5   T. L. Nguyen, J. H. Baraban, B. Ruscic, and J. F. Stanton,
On the HCN – HNC Energy Difference.
J. Phys. Chem. A 119, 10929-10934 (2015) [DOI: 10.1021/acs.jpca.5b08406]
6   L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton,
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules.
J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
7   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]
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 [7]).
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.