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].

Hypoiodous acid

Formula: HOI (g)

CAS RN: 14332-21-9

ATcT ID: 14332-21-9*0

SMILES: OI

InChI: InChI=1S/HIO/c1-2/h2H

InChIKey: GEOVEUCEIQCBKH-UHFFFAOYSA-N

Hills Formula: H1I1O1

2D Image:

Aliases: Hypoiodous acid; Hydrogen oxyiodide; Iodine hydroxide; Hydroxyl iodide; Hydroxyiodine; Iodol; HOI; IOH

Relative Molecular Mass: 143.91181 ± 0.00031

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-53.6	-58.3	± 2.8	kJ/mol

3D Image of HOI (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of HOI (g)

The 13 contributors listed below account for 91.9% of the provenance of Δ_fH° of HOI (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
11.6	1387.1	HOI (g) → H (g) + O (g) + I (g)	Δ_rH°(0 K) = 620.5 ± 8 kJ/mol	Marshall 2008, est unc
11.2	1409.2	CF3I (g) + OH (g) → HOI (g) + CF3 (g)	Δ_rH°(320 K) = 22.6 ± 8.1 kJ/mol	Gilles 2000, Marshall 2008
10.7	1405.1	HOI (g) + [OH]- (g) → [IO]- (g) + H2O (g)	Δ_rH°(0 K) = -151.1 ± 8 kJ/mol	Marshall 2008, est unc
10.7	1404.1	HOI (g) + [ClO]- (g) → HOCl (g) + [IO]- (g)	Δ_rH°(0 K) = -6.1 ± 8 kJ/mol	Marshall 2008, est unc
10.6	1387.2	HOI (g) → H (g) + O (g) + I (g)	Δ_rH°(0 K) = 148.3 ± 2.0 kcal/mol	McNeill 2022
9.8	1391.1	HOI (g) → H+ (g) + [IO]- (g)	Δ_rH°(0 K) = 353.5 ± 2.0 kcal/mol	McNeill 2022
4.8	1390.1	HOI (g) → H (g) + IO (g)	Δ_rH°(0 K) = 404.4 ± 12 kJ/mol	Sulkova 2013, est unc
4.4	1393.2	HOI (g) + H2 (g) → H2O (g) + HI (g)	Δ_rH°(0 K) = -37.92 ± 3.1 kcal/mol	Ruscic unpub
4.1	1393.3	HOI (g) + H2 (g) → H2O (g) + HI (g)	Δ_rH°(0 K) = -37.80 ± 3.2 kcal/mol	Ruscic unpub
3.6	1393.1	HOI (g) + H2 (g) → H2O (g) + HI (g)	Δ_rH°(0 K) = -36.97 ± 3.4 kcal/mol	Ruscic unpub
3.3	1403.1	HOI (g) + Cl- (g) → HOCl (g) + I- (g)	Δ_rH°(0 K) = 23.9 ± 15 kJ/mol	Hassanzadeh 1997, est unc
3.3	1401.3	HOI (g) + Cl2 (g) → ICl (g) + HOCl (g)	Δ_rH°(0 K) = 4.6 ± 15 kJ/mol	Hassanzadeh 1997, est unc
3.3	1401.1	HOI (g) + Cl2 (g) → ICl (g) + HOCl (g)	Δ_rH°(0 K) = 2.2 ± 15 kJ/mol	Hassanzadeh 1997, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HOI (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
84.5	Hypoiodous acid cation	[HOI]+ (g)	891.4	886.6	± 3.3	kJ/mol	143.91126 ± 0.00031	193098-20-3*0
56.3	Hypoiodous acid	HOI (aq, undissoc)		-146.9	± 4.9	kJ/mol	143.91181 ± 0.00031	14332-21-9*1000
50.8	Hypoiodite	[IO]- (aq)		-116.3	± 5.4	kJ/mol	142.90442 ± 0.00030	15065-65-3*800
50.8	Hypoiodous acid	HOI (aq)		-116.3	± 5.4	kJ/mol	143.91181 ± 0.00031	14332-21-9*800
11.9	Hypoiodite	[IO]- (g)	-102.38	-104.20	± 0.88	kJ/mol	142.90442 ± 0.00030	15065-65-3*0
10.0	Iodooxidanyl	IO (g)	127.05	125.12	± 0.82	kJ/mol	142.90387 ± 0.00030	14696-98-1*0
5.5	Oxoiodonium	[IO]+ (g)	1065.2	1063.2	± 1.5	kJ/mol	142.90332 ± 0.00030	81182-81-2*0
1.1	Hypobromite	[BrO]- (g)	-95.99	-103.47	± 0.53	kJ/mol	95.9039 ± 0.0010	14380-62-2*0

Most Influential reactions involving HOI (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
1.000	1406.1	HOI (g) → HOI (aq, undissoc)	Δ_rG°(298.15 K) = -41. ± 4. kJ/mol	NBS Tables 1989, Palmer 1985, Sander 2023, est unc
0.800	1388.1	HOI (g) → [HOI]+ (g)	Δ_rH°(0 K) = 9.79 ± 0.02 eV	Schleier 2019
0.200	1388.2	HOI (g) → [HOI]+ (g)	Δ_rH°(0 K) = 9.811 ± 0.04 eV	Monks 1995, est unc
0.119	1404.1	HOI (g) + [ClO]- (g) → HOCl (g) + [IO]- (g)	Δ_rH°(0 K) = -6.1 ± 8 kJ/mol	Marshall 2008, est unc
0.119	1405.1	HOI (g) + [OH]- (g) → [IO]- (g) + H2O (g)	Δ_rH°(0 K) = -151.1 ± 8 kJ/mol	Marshall 2008, est unc
0.116	1387.1	HOI (g) → H (g) + O (g) + I (g)	Δ_rH°(0 K) = 620.5 ± 8 kJ/mol	Marshall 2008, est unc
0.115	1409.2	CF3I (g) + OH (g) → HOI (g) + CF3 (g)	Δ_rH°(320 K) = 22.6 ± 8.1 kJ/mol	Gilles 2000, Marshall 2008
0.109	1391.1	HOI (g) → H+ (g) + [IO]- (g)	Δ_rH°(0 K) = 353.5 ± 2.0 kcal/mol	McNeill 2022
0.106	1387.2	HOI (g) → H (g) + O (g) + I (g)	Δ_rH°(0 K) = 148.3 ± 2.0 kcal/mol	McNeill 2022
0.053	1390.1	HOI (g) → H (g) + IO (g)	Δ_rH°(0 K) = 404.4 ± 12 kJ/mol	Sulkova 2013, est unc
0.044	1393.2	HOI (g) + H2 (g) → H2O (g) + HI (g)	Δ_rH°(0 K) = -37.92 ± 3.1 kcal/mol	Ruscic unpub
0.041	1393.3	HOI (g) + H2 (g) → H2O (g) + HI (g)	Δ_rH°(0 K) = -37.80 ± 3.2 kcal/mol	Ruscic unpub
0.036	1393.1	HOI (g) + H2 (g) → H2O (g) + HI (g)	Δ_rH°(0 K) = -36.97 ± 3.4 kcal/mol	Ruscic unpub
0.034	1402.1	HOI (g) + Br- (g) → HOBr (g) + I- (g)	Δ_rH°(0 K) = 22.6 ± 15 kJ/mol	Hassanzadeh 1997, est unc
0.033	1401.2	HOI (g) + Cl2 (g) → ICl (g) + HOCl (g)	Δ_rH°(0 K) = 5.0 ± 15 kJ/mol	Hassanzadeh 1997, est unc
0.033	1401.1	HOI (g) + Cl2 (g) → ICl (g) + HOCl (g)	Δ_rH°(0 K) = 2.2 ± 15 kJ/mol	Hassanzadeh 1997, est unc
0.033	1401.3	HOI (g) + Cl2 (g) → ICl (g) + HOCl (g)	Δ_rH°(0 K) = 4.6 ± 15 kJ/mol	Hassanzadeh 1997, est unc
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

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.