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

This version of ATcT results was generated from an expansion of version 1.122q [4, 5] to include a non-rigid rotor anharmonic oscillator (NRRAO) partition function for hydroxymethyl [6], as well as data on 42 additional species, some of which are related to soot formation mechanisms.

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Iodine monochlorideICl (g)ICl19.02417.391± 0.013kJ/mol162.35717 ±
0.00090		7790-99-0*0

Representative Geometry of ICl (g)

spin ON           spin OFF
          

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

The 8 contributors listed below account for 99.1% of the provenance of ΔfH° of ICl (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
95.41110.1 ICl (g) → I (g) + Cl (g) ΔrH°(0 K) = 17367.0 ± 1.0 cm-1Hulthen 1961, note ICl, Cl 35.45
0.71786.1 2 NO (g) + 2 ICl (g) → 2 ClNO (g) + I2 (g) ΔrG°(425 K) = 6.90 ± 0.26 kJ/molMcMorris 1932, 3rd Law
0.51074.6 I2 (cr,l) → I2 (g) ΔrH°(298.15 K) = 14.919 ± 0.002 kcal/molShirley 1959, Baxter 1907, Baxter 1915, 2nd Law
0.51074.8 I2 (cr,l) → I2 (g) ΔrH°(325.8 K) = 14.799 ± 0.002 kcal/molShirley 1959, Baxter 1907, Baxter 1915, 2nd Law
0.51069.2 I2 (cr,l) → I2 (g) ΔrG°(298.15 K) = 4.616 ± 0.002 kcal/molGiauque 1931, Baxter 1915, Baxter 1907, 3rd Law, est unc
0.51069.4 I2 (cr,l) → I2 (g) ΔrG°(298.15 K) = 4.618 ± 0.002 kcal/molGerry 1932, Giauque 1931, 3rd Law, est unc
0.4656.7 Cl2 (g) → 2 Cl (g) ΔrH°(0 K) = 19999.12 ± 0.2 cm-1Douglas 1975, est unc
0.1656.6 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 ICl (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
19.4 Iodine monochlorideICl (cr)ICl-36.511-35.537± 0.063kJ/mol162.35717 ±
0.00090		7790-99-0*510
19.4 Iodine monochlorideICl (cr,l)ICl-36.511-35.537± 0.063kJ/mol162.35717 ±
0.00090		7790-99-0*500
19.4 Iodine monochlorideICl (l)ICl-24.048± 0.063kJ/mol162.35717 ±
0.00090		7790-99-0*590
16.1 IodineI (g, 2P1/2)[I]198.109197.709± 0.0021kJ/mol126.904470 ±
0.000030		14362-44-8*2
16.1 IodineI (g, 2P3/2)[I]107.157106.757± 0.0021kJ/mol126.904470 ±
0.000030		14362-44-8*1
16.1 IodineI (g)[I]107.157106.757± 0.0021kJ/mol126.904470 ±
0.000030		14362-44-8*0
16.1 DiiodineI2 (g)II65.49762.417± 0.0041kJ/mol253.808940 ±
0.000060		7553-56-2*0
14.5 IodideI- (g)[I-]-187.995-188.396± 0.0021kJ/mol126.905019 ±
0.000030		20461-54-5*0
8.0 Chlorine atomCl (g)[Cl]119.621121.302± 0.0011kJ/mol35.45270 ±
0.00090		22537-15-1*0
8.0 Chlorine atomCl (g, 2P3/2)[Cl]119.621121.228± 0.0011kJ/mol35.45270 ±
0.00090		22537-15-1*1

Most Influential reactions involving ICl (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
0.9861110.1 ICl (g) → I (g) + Cl (g) ΔrH°(0 K) = 17367.0 ± 1.0 cm-1Hulthen 1961, note ICl, Cl 35.45
0.5281115.1 ICl (cr) → ICl (g) ΔrH°(298.15 K) = 12.65 ± 0.02 kcal/molCalder 1965
0.5281116.1 ICl (l) → ICl (g) ΔrH°(298.15 K) = 9.904 ± 0.02 kcal/molCalder 1965
0.0411149.3 HOI (g) + Cl2 (g) → ICl (g) + HOCl (g) ΔrH°(0 K) = 4.6 ± 15 kJ/molHassanzadeh 1997, est unc
0.0411149.1 HOI (g) + Cl2 (g) → ICl (g) + HOCl (g) ΔrH°(0 K) = 2.2 ± 15 kJ/molHassanzadeh 1997, est unc
0.0411149.2 HOI (g) + Cl2 (g) → ICl (g) + HOCl (g) ΔrH°(0 K) = 5.0 ± 15 kJ/molHassanzadeh 1997, est unc
0.0404731.1 CF3Cl (g) + I2 (g) → CF3I (g) + ICl (g) ΔrH°(298.15 K) = 17.27 ± 0.26 (×2.828) kcal/molLord 1967, as quoted by Cox 1970
0.0381135.3 IO (g) + Cl (g) → ICl (g) + O (g) ΔrH°(0 K) = 4.21 ± 1.0 kcal/molGrant 2010
0.0251786.1 2 NO (g) + 2 ICl (g) → 2 ClNO (g) + I2 (g) ΔrG°(425 K) = 6.90 ± 0.26 kJ/molMcMorris 1932, 3rd Law
0.0091135.2 IO (g) + Cl (g) → ICl (g) + O (g) ΔrH°(0 K) = 5 ± 2 kcal/molBuss 1983
0.0041135.1 IO (g) + Cl (g) → ICl (g) + O (g) ΔrH°(0 K) = 3.4 ± 3.0 kcal/molRadlein 1975
0.0011110.2 ICl (g) → I (g) + Cl (g) ΔrH°(0 K) = 17365 ± 25 cm-1Brown 1932
0.0011110.3 ICl (g) → I (g) + Cl (g) ΔrH°(0 K) = 17345 ± 25 cm-1Darbyshire 1932
0.0011110.6 ICl (g) → I (g) + Cl (g) ΔrH°(0 K) = 49.59 ± 0.08 kcal/molMcMorris 1932, Patkowski 1929, Curtis 1931
0.0001110.4 ICl (g) → I (g) + Cl (g) ΔrH°(0 K) = 17410 ± 60 cm-1Gibson 1927
0.0001110.5 ICl (g) → I (g) + Cl (g) ΔrH°(0 K) = 17430 ± 100 cm-1Wilson 1928
0.0001786.2 2 NO (g) + 2 ICl (g) → 2 ClNO (g) + I2 (g) ΔrH°(425 K) = -57.2 ± 3.0 (×2.484) kJ/molMcMorris 1932, 2nd Law
0.0001110.8 ICl (g) → I (g) + Cl (g) ΔrH°(0 K) = 49.28 ± 1.0 kcal/molGrant 2010
0.0001111.1 ICl (g) → 1/2 I2 (g) + 1/2 Cl2 (g) ΔrG°(687.4 K) = 18.4 ± 4.9 kJ/molMcMorris 1932
0.0001110.7 ICl (g) → I (g) + Cl (g) ΔrH°(0 K) = 49.7 ± 1.6 kcal/molFeller 2003b
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. 1.122r of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2021 [DOI: 10.17038/CSE/1822363]; available at ATcT.anl.gov
4   D. Feller, D. H. Bross, and B. Ruscic,
Enthalpy of Formation of C2H2O4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach.
J. Phys. Chem. A 123, 3481-3496 (2019) [DOI: 10.1021/acs.jpca.8b12329]
5   B. K. Welch, R. Dawes, D. H. Bross, and B. Ruscic,
An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families.
J. Phys. Chem. A 123, 5673-5682 (2019) [DOI: 10.1021/acs.jpca.8b12329]
6   D. H. Bross, H.-G. Yu, L. B. Harding, and B. Ruscic,
Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited.
J. Phys. Chem. A 123, 4212-4231 (2019) [DOI: 10.1021/acs.jpca.9b02295]
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.