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]

Iodine

Formula: I (g, 2P3/2)

CAS RN: 14362-44-8

ATcT ID: 14362-44-8*1

SMILES: [I]

InChI: InChI=1S/I

InChIKey: ZCYVEMRRCGMTRW-UHFFFAOYSA-N

Hills Formula: I1

2D Image:

Aliases: I; Iodine; Iodine atom; Atomic iodine; Iodine radical; Iodo radical; Monoiodine; I-atom

Relative Molecular Mass: 126.904470 ± 0.000030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
107.157	106.757	± 0.0021	kJ/mol

3D Image of I (g, 2P3/2)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of I (g, 2P3/2)

The 5 contributors listed below account for 93.2% of the provenance of Δ_fH° of I (g, 2P3/2).

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
21.8	1224.2	I2 (cr,l) → I2 (g)	Δ_rG°(298.15 K) = 4.616 ± 0.002 kcal/mol	Giauque 1931, Baxter 1915, Baxter 1907, 3rd Law, est unc
21.8	1224.4	I2 (cr,l) → I2 (g)	Δ_rG°(298.15 K) = 4.618 ± 0.002 kcal/mol	Gerry 1932, Giauque 1931, 3rd Law, est unc
21.8	1229.6	I2 (cr,l) → I2 (g)	Δ_rH°(298.15 K) = 14.919 ± 0.002 kcal/mol	Shirley 1959, Baxter 1907, Baxter 1915, 2nd Law
21.8	1229.8	I2 (cr,l) → I2 (g)	Δ_rH°(325.8 K) = 14.799 ± 0.002 kcal/mol	Shirley 1959, Baxter 1907, Baxter 1915, 2nd Law
5.9	1223.8	I2 (cr,l) → I2 (g)	Δ_rG°(298.15 K) = 4.614 ± 0.002 (×1.915) kcal/mol	Baxter 1915, Baxter 1907, 3rd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of I (g, 2P3/2)

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
100.0	Iodine	I (g)	107.157	106.757	± 0.0021	kJ/mol	126.904470 ± 0.000030	14362-44-8*0
99.9	Iodine	I (g, 2P1/2)	198.109	197.709	± 0.0021	kJ/mol	126.904470 ± 0.000030	14362-44-8*2
99.9	Diiodine	I2 (g)	65.497	62.417	± 0.0041	kJ/mol	253.808940 ± 0.000060	7553-56-2*0
89.7	Iodide	I- (g)	-187.995	-188.396	± 0.0021	kJ/mol	126.905019 ± 0.000030	20461-54-5*0
31.1	Iodine cation	I+ (g)	1115.549	1115.149	± 0.0062	kJ/mol	126.903921 ± 0.000030	22541-93-1*0
22.5	Diiodine cation	[I2]+ (g)	963.523	960.408	± 0.018	kJ/mol	253.808391 ± 0.000060	28712-14-3*0
16.1	Iodine monochloride	ICl (g)	19.024	17.391	± 0.013	kJ/mol	162.35717 ± 0.00090	7790-99-0*0
5.4	Hydrogen iodide	HI (g)	28.643	26.467	± 0.036	kJ/mol	127.912410 ± 0.000076	10034-85-2*0
3.1	Iodine monochloride	ICl (cr)	-36.511	-35.537	± 0.063	kJ/mol	162.35717 ± 0.00090	7790-99-0*510
3.1	Iodine monochloride	ICl (cr,l)	-36.511	-35.537	± 0.063	kJ/mol	162.35717 ± 0.00090	7790-99-0*500

Most Influential reactions involving I (g, 2P3/2)

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
0.999	1240.1	I (g) → I (g, 2P3/2)	Δ_rH°(0 K) = 0.00 ± 0.00 cm-1	triv
0.999	1241.2	I (g, 2P3/2) → I (g, 2P1/2)	Δ_rH°(0 K) = 7602.977 ± 0.003 cm-1	Luc-Koenig 1973
0.692	2812.1	[ICN]- (g) → I (g, 2P3/2) + CN (g)	Δ_rH°(0 K) = 4.69 ± 0.10 eV	Miller 2012, est unc
0.446	1242.9	I2 (g) → I (g, 2P3/2) + I (g, 2P1/2)	Δ_rH°(0 K) = 20043.176 ± 0.016 cm-1	Gerstenkorn 1983
0.316	1242.11	I2 (g) → I (g, 2P3/2) + I (g, 2P1/2)	Δ_rH°(0 K) = 20043.159 ± 0.019 cm-1	Tromp 1983
0.307	2811.1	[ICN]- (g) → I (g, 2P3/2) + [CN]- (g)	Δ_rH°(0 K) = 0.99 ± 0.15 eV	Miller 2012, est unc
0.096	1242.4	I2 (g) → I (g, 2P3/2) + I (g, 2P1/2)	Δ_rH°(0 K) = 20043.208 ± 0.033 (×1.044) cm-1	Barrow 1973
0.053	1242.5	I2 (g) → I (g, 2P3/2) + I (g, 2P1/2)	Δ_rH°(0 K) = 20043.220 ± 0.015 (×3.084) cm-1	Barrow 1973
0.045	1242.12	I2 (g) → I (g, 2P3/2) + I (g, 2P1/2)	Δ_rH°(0 K) = 20043.208 ± 0.05 cm-1	Tromp 1985, est unc
0.017	1242.7	I2 (g) → I (g, 2P3/2) + I (g, 2P1/2)	Δ_rH°(0 K) = 20043.122 ± 0.080 cm-1	Danyluk 1976, Danyluk 1977, note unc3
0.009	1242.13	I2 (g) → I (g, 2P3/2) + I (g, 2P1/2)	Δ_rH°(0 K) = 20043.064 ± 0.02 (×5.536) cm-1	King 1980, est unc
0.008	1242.8	I2 (g) → I (g, 2P3/2) + I (g, 2P1/2)	Δ_rH°(0 K) = 20043.063 ± 0.020 (×5.657) cm-1	Danyluk 1977
0.005	8102.1	OSO (g) + I- (g) → [OSO]- (g) + I (g, 2P3/2)	Δ_rH°(0 K) = 2.02 ± 0.10 eV	Refaey 1976a, est unc
0.000	1241.1	I (g, 2P3/2) → I (g, 2P1/2)	Δ_rH°(0 K) = 7603.15 ± 0.05 (×3.513) cm-1	NSRDS-NBS 35, est unc
0.000	1242.3	I2 (g) → I (g, 2P3/2) + I (g, 2P1/2)	Δ_rH°(0 K) = 20044.0 ± 1.2 cm-1	LeRoy 1971
0.000	1242.1	I2 (g) → I (g, 2P3/2) + I (g, 2P1/2)	Δ_rH°(0 K) = 20037 ± 8 cm-1	Brown 1931
0.000	1242.6	I2 (g) → I (g, 2P3/2) + I (g, 2P1/2)	Δ_rH°(0 K) = 20055.6 ± 10 (×1.269) cm-1	Steinfeld 1969, Verma 1960, 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. 1.124 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.