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].

Nitrosobenzene

Formula: C6H5NO (g)

CAS RN: 586-96-9

ATcT ID: 586-96-9*0

SMILES: c1ccc(cc1)N=O

InChI: InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H

InChIKey: NLRKCXQQSUWLCH-UHFFFAOYSA-N

Hills Formula: C6H5N1O1

2D Image:

Aliases: C6H5NO; Nitrosobenzene; NSC 66479

Relative Molecular Mass: 107.1100 ± 0.0048

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
216.9	199.9	± 1.2	kJ/mol

3D Image of C6H5NO (g)

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Top contributors to the provenance of Δ_fH° of C6H5NO (g)

The 20 contributors listed below account only for 80.1% of the provenance of Δ_fH° of C6H5NO (g).
A total of 45 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
21.8	7394.1	C6H5NO (g) → C6H5 (g) + NO (g)	Δ_rG°(391 K) = 39.48 ± 0.5 kcal/mol	Park 1997, Yu 1994a, 3rd Law
18.1	7393.1	C6H5NO (g) → [C6H5]+ (g) + NO (g)	Δ_rH°(0 K) = 10.607 ± 0.020 eV	Stevens 2010a
4.5	7393.9	C6H5NO (g) → [C6H5]+ (g) + NO (g)	Δ_rH°(0 K) = 10.601 ± 0.040 eV	Ruscic W1RO
4.5	7394.3	C6H5NO (g) → C6H5 (g) + NO (g)	Δ_rG°(525 K) = 33.43 ± 1.1 kcal/mol	Park 1997, Yu 1994a, 3rd Law
3.2	7396.5	C6H5N(O)O (g) + NO (g) → C6H5NO (g) + ONO (g)	Δ_rH°(0 K) = 19.87 ± 0.9 kcal/mol	Ruscic W1RO
3.1	7392.8	C6H5NO (g) → 6 C (g) + 5 H (g) + N (g) + O (g)	Δ_rH°(0 K) = 1398.90 ± 1.50 kcal/mol	Ruscic W1RO
2.7	7392.4	C6H5NO (g) → 6 C (g) + 5 H (g) + N (g) + O (g)	Δ_rH°(0 K) = 1398.56 ± 1.60 kcal/mol	Ruscic G4
2.6	7396.4	C6H5N(O)O (g) + NO (g) → C6H5NO (g) + ONO (g)	Δ_rH°(0 K) = 18.62 ± 1.0 kcal/mol	Ruscic CBS-n
2.6	7396.2	C6H5N(O)O (g) + NO (g) → C6H5NO (g) + ONO (g)	Δ_rH°(0 K) = 19.30 ± 1.0 kcal/mol	Ruscic G4
2.5	7398.2	2 C6H5N(O)O (cr,l) + 25/2 O2 (g) → 12 CO2 (g) + 5 H2O (cr,l) + N2 (g)	Δ_rH°(298.15 K) = -6170.83 ± 3.8 (×1.477) kJ/mol	Verevkin 2014
2.4	7392.3	C6H5NO (g) → 6 C (g) + 5 H (g) + N (g) + O (g)	Δ_rH°(0 K) = 1398.35 ± 1.72 kcal/mol	Ruscic G3X
2.1	7396.1	C6H5N(O)O (g) + NO (g) → C6H5NO (g) + ONO (g)	Δ_rH°(0 K) = 19.75 ± 1.1 kcal/mol	Ruscic G3X
1.5	7396.3	C6H5N(O)O (g) + NO (g) → C6H5NO (g) + ONO (g)	Δ_rH°(0 K) = 20.28 ± 1.3 kcal/mol	Ruscic CBS-n
1.3	7393.5	C6H5NO (g) → [C6H5]+ (g) + NO (g)	Δ_rH°(0 K) = 10.605 ± 0.073 eV	Ruscic G4
1.2	7393.8	C6H5NO (g) → [C6H5]+ (g) + NO (g)	Δ_rH°(0 K) = 10.608 ± 0.075 eV	Ruscic CBS-n
1.2	7397.5	C6H5N(O)O (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3N(O)O (g)	Δ_rH°(0 K) = -0.15 ± 0.9 kcal/mol	Ruscic W1RO
1.1	7394.4	C6H5NO (g) → C6H5 (g) + NO (g)	Δ_rH°(525 K) = 56.96 ± 2.2 kcal/mol	Park 1997, Yu 1994a, 2nd Law
0.9	7397.2	C6H5N(O)O (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3N(O)O (g)	Δ_rH°(0 K) = -0.43 ± 1.0 kcal/mol	Ruscic G4
0.9	7397.4	C6H5N(O)O (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3N(O)O (g)	Δ_rH°(0 K) = 0.20 ± 1.0 kcal/mol	Ruscic CBS-n
0.9	7394.2	C6H5NO (g) → C6H5 (g) + NO (g)	Δ_rH°(382 K) = 56.35 ± 2.4 kcal/mol	Park 1997, Yu 1994a, 2nd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of C6H5NO (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
36.7	Phenylium	[C6H5]+ (g)	1149.28	1136.50	± 0.85	kJ/mol	77.1034 ± 0.0048	17333-73-2*0
36.7	Phenylium	[C6H5]+ (g, singlet)	1149.28	1136.50	± 0.85	kJ/mol	77.1034 ± 0.0048	17333-73-2*2
34.8	Nitrobenzene	C6H5N(O)O (g)	82.3	62.3	± 1.3	kJ/mol	123.1094 ± 0.0049	98-95-3*0
34.7	Nitrobenzene	C6H5N(O)O (cr,l)		7.3	± 1.3	kJ/mol	123.1094 ± 0.0049	98-95-3*500
25.9	Phenyl	C6H5 (g)	352.61	339.25	± 0.60	kJ/mol	77.1039 ± 0.0048	2396-01-2*0
24.8	Iodobenzene	C6H5I (g)	178.59	162.60	± 0.99	kJ/mol	204.0084 ± 0.0048	591-50-4*0
24.8	Iodobenzene cation	[C6H5I]+ (g)	1023.59	1008.15	± 0.99	kJ/mol	204.0078 ± 0.0048	38406-85-8*0
22.6	Iodobenzene	C6H5I (cr,l)	113.7	113.8	± 1.1	kJ/mol	204.0084 ± 0.0048	591-50-4*500
16.6	Bromobenzene	C6H5Br (g)	127.0	104.9	± 1.3	kJ/mol	157.0079 ± 0.0049	108-86-1*0
16.6	Bromobenzene cation	[C6H5Br]+ (g)	995.1	973.6	± 1.3	kJ/mol	157.0074 ± 0.0049	55450-33-4*0

Most Influential reactions involving C6H5NO (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
0.348	7393.1	C6H5NO (g) → [C6H5]+ (g) + NO (g)	Δ_rH°(0 K) = 10.607 ± 0.020 eV	Stevens 2010a
0.295	7394.1	C6H5NO (g) → C6H5 (g) + NO (g)	Δ_rG°(391 K) = 39.48 ± 0.5 kcal/mol	Park 1997, Yu 1994a, 3rd Law
0.137	7396.5	C6H5N(O)O (g) + NO (g) → C6H5NO (g) + ONO (g)	Δ_rH°(0 K) = 19.87 ± 0.9 kcal/mol	Ruscic W1RO
0.111	7396.2	C6H5N(O)O (g) + NO (g) → C6H5NO (g) + ONO (g)	Δ_rH°(0 K) = 19.30 ± 1.0 kcal/mol	Ruscic G4
0.111	7396.4	C6H5N(O)O (g) + NO (g) → C6H5NO (g) + ONO (g)	Δ_rH°(0 K) = 18.62 ± 1.0 kcal/mol	Ruscic CBS-n
0.092	7396.1	C6H5N(O)O (g) + NO (g) → C6H5NO (g) + ONO (g)	Δ_rH°(0 K) = 19.75 ± 1.1 kcal/mol	Ruscic G3X
0.087	7393.9	C6H5NO (g) → [C6H5]+ (g) + NO (g)	Δ_rH°(0 K) = 10.601 ± 0.040 eV	Ruscic W1RO
0.066	7396.3	C6H5N(O)O (g) + NO (g) → C6H5NO (g) + ONO (g)	Δ_rH°(0 K) = 20.28 ± 1.3 kcal/mol	Ruscic CBS-n
0.060	7394.3	C6H5NO (g) → C6H5 (g) + NO (g)	Δ_rG°(525 K) = 33.43 ± 1.1 kcal/mol	Park 1997, Yu 1994a, 3rd Law
0.033	7392.8	C6H5NO (g) → 6 C (g) + 5 H (g) + N (g) + O (g)	Δ_rH°(0 K) = 1398.90 ± 1.50 kcal/mol	Ruscic W1RO
0.029	7392.4	C6H5NO (g) → 6 C (g) + 5 H (g) + N (g) + O (g)	Δ_rH°(0 K) = 1398.56 ± 1.60 kcal/mol	Ruscic G4
0.026	7393.5	C6H5NO (g) → [C6H5]+ (g) + NO (g)	Δ_rH°(0 K) = 10.605 ± 0.073 eV	Ruscic G4
0.025	7392.3	C6H5NO (g) → 6 C (g) + 5 H (g) + N (g) + O (g)	Δ_rH°(0 K) = 1398.35 ± 1.72 kcal/mol	Ruscic G3X
0.024	7393.8	C6H5NO (g) → [C6H5]+ (g) + NO (g)	Δ_rH°(0 K) = 10.608 ± 0.075 eV	Ruscic CBS-n
0.016	7393.4	C6H5NO (g) → [C6H5]+ (g) + NO (g)	Δ_rH°(0 K) = 10.630 ± 0.093 eV	Ruscic G3X
0.015	7394.4	C6H5NO (g) → C6H5 (g) + NO (g)	Δ_rH°(525 K) = 56.96 ± 2.2 kcal/mol	Park 1997, Yu 1994a, 2nd Law
0.014	7393.7	C6H5NO (g) → [C6H5]+ (g) + NO (g)	Δ_rH°(0 K) = 10.632 ± 0.099 eV	Ruscic CBS-n
0.012	7394.2	C6H5NO (g) → C6H5 (g) + NO (g)	Δ_rH°(382 K) = 56.35 ± 2.4 kcal/mol	Park 1997, Yu 1994a, 2nd Law
0.003	7394.6	C6H5NO (g) → C6H5 (g) + NO (g)	Δ_rH°(810 K) = 50.38 ± 4.4 kcal/mol	Horn 1996, 2nd Law
0.002	7394.7	C6H5NO (g) → C6H5 (g) + NO (g)	Δ_rH°(700 K) = 50.4 ± 5 kcal/mol	Choo 1975, 2nd Law, note unc3

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.