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].

Hydrogen iodide

Formula: HI (aq, 5000 H2O)

CAS RN: 10034-85-2

ATcT ID: 10034-85-2*844

SMILES: I

InChI: InChI=1S/HI/h1H

InChIKey: XMBWDFGMSWQBCA-UHFFFAOYSA-N

Hills Formula: H1I1

2D Image:

Aliases: HI; Hydrogen iodide; Hydrogen monoiodide; Hydroiodic acid; Hydriodic acid; Iodhydric acid; Iodohydric acid; Iodohydrogen; Iodic acid; Iodine hydride; Iodine monohydride; UN 1787; UN 2197

Relative Molecular Mass: 127.912410 ± 0.000076

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-56.641	± 0.090	kJ/mol

Top contributors to the provenance of Δ_fH° of HI (aq, 5000 H2O)

The 2 contributors listed below account for 92.8% of the provenance of Δ_fH° of HI (aq, 5000 H2O).

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	1304.1	HI (g) → HI (aq, 5130 H2O)	Δ_rH°(298.15 K) = -19.862 ± 0.020 kcal/mol	Vanderzee 1974
11.9	1297.1	2 HI (g) → H2 (g) + I2 (g)	Δ_rG°(721.5 K) = 23.625 ± 0.080 kJ/mol	Taylor 1941, 3rd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HI (aq, 5000 H2O)

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
99.8	Hydrogen iodide	HI (aq, 10000 H2O)	-56.691	± 0.090	kJ/mol	127.912410 ± 0.000076	10034-85-2*850
99.8	Hydrogen iodide	HI (aq, 5130 H2O)	-56.643	± 0.089	kJ/mol	127.912410 ± 0.000076	10034-85-2*958
99.8	Hydrogen iodide	HI (aq, 1250 H2O)	-56.494	± 0.090	kJ/mol	127.912410 ± 0.000076	10034-85-2*954
99.8	Hydrogen iodide	HI (aq, 700 H2O)	-56.411	± 0.090	kJ/mol	127.912410 ± 0.000076	10034-85-2*835
99.8	Hydrogen iodide	HI (aq, 50000 H2O)	-56.762	± 0.090	kJ/mol	127.912410 ± 0.000076	10034-85-2*855
99.8	Hydrogen iodide	HI (aq, 555.1 H2O)	-56.377	± 0.090	kJ/mol	127.912410 ± 0.000076	10034-85-2*895
99.8	Hydrogen iodide	HI (aq, 1500 H2O)	-56.519	± 0.090	kJ/mol	127.912410 ± 0.000076	10034-85-2*840
99.8	Hydrogen iodide	HI (aq, 20000 H2O)	-56.729	± 0.090	kJ/mol	127.912410 ± 0.000076	10034-85-2*852
99.5	Hydrogen iodide	HI (aq, 2500 H2O)	-56.578	± 0.090	kJ/mol	127.912410 ± 0.000076	10034-85-2*898
99.5	Hydrogen iodide	HI (aq, 3000 H2O)	-56.599	± 0.090	kJ/mol	127.912410 ± 0.000076	10034-85-2*842

Most Influential reactions involving HI (aq, 5000 H2O)

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
1.000	1340.1	HI (aq, 3000 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.010 ± 0.002 kcal/mol	Vanderzee 1974
1.000	1342.1	HI (aq, 5000 H2O) → HI (aq, 7000 H2O)	Δ_rH°(298.15 K) = -0.006 ± 0.002 kcal/mol	Vanderzee 1974
1.000	1341.1	HI (aq, 4000 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.004 ± 0.002 kcal/mol	Vanderzee 1974
1.000	1320.1	HI (aq, 50 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.200 ± 0.008 kcal/mol	Vanderzee 1974
1.000	1309.1	HI (aq, 6 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -1.596 ± 0.008 kcal/mol	Vanderzee 1974
1.000	1321.1	HI (aq, 55.51 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.188 ± 0.008 kcal/mol	Vanderzee 1974
1.000	1324.1	HI (aq, 111 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.136 ± 0.008 kcal/mol	Vanderzee 1974
1.000	1319.1	HI (aq, 40 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.226 ± 0.008 kcal/mol	Vanderzee 1974
1.000	1310.1	HI (aq, 7 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -1.276 ± 0.010 kcal/mol	Vanderzee 1974
1.000	1325.1	HI (aq, 150 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.121 ± 0.009 kcal/mol	Vanderzee 1974
1.000	1323.1	HI (aq, 100 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.143 ± 0.009 kcal/mol	Vanderzee 1974
1.000	1346.1	HI (aq, 5000 H2O) → HI (aq, 100000 H2O)	Δ_rH°(298.15 K) = -0.033 ± 0.002 kcal/mol	Vanderzee 1974
1.000	1306.1	HI (aq, 3 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -4.716 ± 0.130 kcal/mol	Vanderzee 1974
1.000	1333.1	HI (aq, 800 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.050 ± 0.002 kcal/mol	Vanderzee 1974
1.000	1338.1	HI (aq, 2000 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.021 ± 0.002 kcal/mol	Vanderzee 1974
1.000	1331.1	HI (aq, 600 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.060 ± 0.002 kcal/mol	Vanderzee 1974
1.000	1334.1	HI (aq, 900 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.046 ± 0.002 kcal/mol	Vanderzee 1974
1.000	1335.1	HI (aq, 1000 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.042 ± 0.002 kcal/mol	Vanderzee 1974
1.000	1329.1	HI (aq, 500 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.068 ± 0.002 kcal/mol	Vanderzee 1974
1.000	1326.1	HI (aq, 200 H2O) → HI (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.107 ± 0.009 kcal/mol	Vanderzee 1974

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.