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]

Iodobenzene cation

Formula: [C6H5I]+ (g)

CAS RN: 38406-85-8

ATcT ID: 38406-85-8*0

SMILES: c1ccc(cc1)[I+]

InChI: InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H/q+1

InChIKey: LDARQYPMXUQRIP-UHFFFAOYSA-N

Hills Formula: C6H5I1+

2D Image:

Aliases: Iodobenzene cation; Iodobenzene ion (1+); [C6H5I]+; C6H5I+

Relative Molecular Mass: 204.0078 ± 0.0048

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1023.46	1008.02	± 0.99	kJ/mol

3D Image of [C6H5I]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [C6H5I]+ (g)

The 20 contributors listed below account only for 69.4% of the provenance of Δ_fH° of [C6H5I]+ (g).
A total of 66 contributors would be needed to account for 90% of the provenance.

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
17.5	6457.2	C6H5I (g) → [C6H5]+ (g) + I (g)	Δ_rH°(0 K) = 11.178 ± 0.011 eV	Stevens 2009
8.3	6467.1	C6H5I (cr,l) + HCl (g) → C6H6 (cr,l) + 1/2 I2 (cr,l) + 1/2 Cl2 (g)	Δ_rH°(298.15 K) = 7.13 ± 0.75 kcal/mol	Chernick 1956, Hartley 1951
4.8	6464.1	2 C6H5I (cr,l) + 29/2 O2 (g) → 12 CO2 (g) + 5 H2O (cr,l) + I2 (cr,l)	Δ_rH°(298.15 K) = -1526.32 ± 2.0 kcal/mol	Smith 1956
3.9	6460.2	C6H5I (g) → C6H5 (g) + I (g)	Δ_rH°(0 K) = 66.7 ± 1.0 kcal/mol	Kumaran 1997, est unc
3.9	6460.3	C6H5I (g) → C6H5 (g) + I (g)	Δ_rG°(1250 K) = 27.3 ± 1.0 kcal/mol	Kumaran 1997, 3rd Law, est unc
3.7	6455.1	C6H5Cl (g) + I (g) → C6H5I (g) + Cl (g)	Δ_rH°(0 K) = 1.255 ± 0.048 eV	Stevens 2009
3.4	6465.1	C6H5I (cr,l) + 1/2 Br2 (cr,l) → C6H5Br (cr,l) + 1/2 I2 (cr,l)	Δ_rH°(298.15 K) = -12.85 ± 0.55 kcal/mol	Chernick 1956, Hartley 1951
2.9	6457.1	C6H5I (g) → [C6H5]+ (g) + I (g)	Δ_rH°(0 K) = 11.173 ± 0.027 eV	Stevens 2009
2.7	6460.1	C6H5I (g) → C6H5 (g) + I (g)	Δ_rH°(1100 K) = 281.9 ± 5 kJ/mol	Robaugh 1986, 2nd Law
2.7	6460.5	C6H5I (g) → C6H5 (g) + I (g)	Δ_rG°(1350 K) = 102.2 ± 5 kJ/mol	Heckmann 1996, 3rd Law, est unc
2.1	6455.2	C6H5Cl (g) + I (g) → C6H5I (g) + Cl (g)	Δ_rH°(0 K) = 1.296 ± 0.063 eV	Stevens 2009
2.1	6452.1	C6H5Br (cr,l) + HCl (g) → C6H6 (cr,l) + 1/2 Br2 (cr,l) + 1/2 Cl2 (g)	Δ_rH°(298.15 K) = 19.98 ± 0.78 kcal/mol	Chernick 1956, Hartley 1951
1.7	6476.1	C6H5NO (g) → [C6H5]+ (g) + NO (g)	Δ_rH°(0 K) = 10.607 ± 0.020 eV	Stevens 2010a
1.6	6092.9	[C6H5]+ (g) → 6 C (g) + 5 H (g)	Δ_rH°(0 K) = 4198.8 ± 4 kJ/mol	Lau 2006
1.3	6393.1	C6H5Cl (g) → [C6H5]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.428 ± 0.040 eV	Stevens 2009
1.3	6460.6	C6H5I (g) → C6H5 (g) + I (g)	Δ_rH°(1350 K) = 279.2 ± 7 kJ/mol	Heckmann 1996, 2nd Law, est unc
1.2	6090.14	C6H5 (g) → [C6H5]+ (g)	Δ_rH°(0 K) = 8.261 ± 0.035 eV	Lau 2006
1.1	6393.5	C6H5Cl (g) → [C6H5]+ (g) + Cl (g)	Δ_rH°(0 K) = 286.7 ± 1 kcal/mol	Pratt 1981
1.1	6463.2	C6H5I (cr,l) → C6H5I (g)	Δ_rH°(298.15 K) = 48.93 ± 0.49 kJ/mol	Basarova 1991, Boublik 1984, est unc
1.1	6104.3	[C6H6]+ (g) → [C6H5]+ (g) + H (g)	Δ_rH°(0 K) = 3.90 ± 0.05 eV	Troe 2006

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [C6H5I]+ (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
99.8	Iodobenzene	C6H5I (g)	178.46	162.47	± 0.99	kJ/mol	204.0084 ± 0.0048	591-50-4*0
89.4	Iodobenzene	C6H5I (cr,l)	113.6	113.6	± 1.1	kJ/mol	204.0084 ± 0.0048	591-50-4*500
63.8	Phenylium	[C6H5]+ (g)	1149.15	1136.37	± 0.85	kJ/mol	77.1034 ± 0.0048	17333-73-2*0
63.8	Phenylium	[C6H5]+ (g, singlet)	1149.15	1136.37	± 0.85	kJ/mol	77.1034 ± 0.0048	17333-73-2*2
38.9	Bromobenzene	C6H5Br (cr,l)		60.3	± 1.3	kJ/mol	157.0079 ± 0.0049	108-86-1*500
38.9	Bromobenzene	C6H5Br (g)	127.0	104.9	± 1.3	kJ/mol	157.0079 ± 0.0049	108-86-1*0
38.9	Bromobenzene cation	[C6H5Br]+ (g)	995.1	973.6	± 1.3	kJ/mol	157.0074 ± 0.0049	55450-33-4*0
25.8	Phenyl	C6H5 (g)	352.15	338.79	± 0.63	kJ/mol	77.1039 ± 0.0048	2396-01-2*0
25.3	Nitrosobenzene	C6H5NO (g)	216.7	199.7	± 1.2	kJ/mol	107.1100 ± 0.0048	586-96-9*0
24.0	Phenylium	[C6H5]+ (g, triplet)	1251.2	1238.1	± 1.6	kJ/mol	77.1034 ± 0.0048	17333-73-2*1

Most Influential reactions involving [C6H5I]+ (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
0.969	6453.1	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 70638 ± 5 cm-1	Kwon 2002
0.025	6453.2	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.754 ± 0.002 (×1.915) eV	Holland 2000a
0.015	6458.1	[C6H5I]+ (g) → [C6H5]+ (g) + I (g)	Δ_rH°(0 K) = 2.48 ± 0.06 (×1.114) eV	Dunbar 1984
0.010	6458.2	[C6H5I]+ (g) → [C6H5]+ (g) + I (g)	Δ_rH°(0 K) = 2.41 ± 0.08 eV	Dunbar 1985, Dunbar 1984, est unc
0.000	6453.9	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.77 ± 0.02 eV	Baer 1976
0.000	6453.8	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.766 ± 0.02 eV	Potts 1980a, est unc, von Niessen 1982
0.000	6453.7	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.75 ± 0.02 eV	Klasinc 1983, est unc
0.000	6453.5	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.73 ± 0.02 (×1.414) eV	Bralsford 1960
0.000	6453.6	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.73 ± 0.02 (×1.414) eV	Watanabe 1957
0.000	6453.10	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.73 ± 0.03 eV	Watanabe 1957
0.000	6453.4	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.73 ± 0.03 eV	Watanabe 1962
0.000	6453.11	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.73 ± 0.04 eV	Sergeev 1970, note unc3
0.000	6454.7	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.79 ± 0.05 eV	Fujisawa 1986, est unc
0.000	6454.6	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.73 ± 0.05 eV	Sergeev 1970, est unc
0.000	6454.5	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.70 ± 0.05 (×1.164) eV	Behan 1976
0.000	6454.4	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.685 ± 0.05 (×1.477) eV	Dannacher 1983, est unc
0.000	6454.3	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.685 ± 0.05 (×1.477) eV	Momigny 1968, est unc
0.000	6453.3	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.67 ± 0.02 (×4.458) eV	Turner 1970, est unc
0.000	6454.1	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.67 ± 0.05 (×1.795) eV	Sell 1978a, est unc
0.000	6454.2	C6H5I (g) → [C6H5I]+ (g)	Δ_rH°(0 K) = 8.67 ± 0.05 (×1.795) eV	Boschi 1974, 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.