Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Nitrosyl chloride

Formula: ClNO (g)

CAS RN: 2696-92-6

ATcT ID: 2696-92-6*0

SMILES: ClN=O

InChI: InChI=1S/ClNO/c1-2-3

InChIKey: VPCDQGACGWYTMC-UHFFFAOYSA-N

Hills Formula: Cl1N1O1

2D Image:

Aliases: Nitrosyl chloride; Chloronitrosyl; Chlorine nitride oxide; Nitrogen oxide chloride; Nitrogen oxychloride; Nitrosochloride; Nitrosonium chloride; Nitrogen monoxide chloride; Nitrogen chloride monoxide; Nitrogen monooxide chloride; Nitrogen chloride monooxide; Nitrogen monoxide monochloride; Nitrogen monochloride monoxide; Nitrogen monooxide monochloride; Nitrogen monochloride monooxide; UN 1069; ONCl; ClNO

Relative Molecular Mass: 65.45884 ± 0.00095

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
54.457	52.555	± 0.066	kJ/mol

3D Image of ClNO (g)

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

The 20 contributors listed below account only for 81.8% of the provenance of Δ_fH° of ClNO (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
20.7	1483.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Callear 1970
20.7	1483.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Dingle 1975
16.0	1483.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52408 ± 10 (×1.139) cm-1	Kley 1973, Miescher 1974, est unc
5.1	2142.6	2 ClNO (g) → 2 NO (g) + Cl2 (g)	Δ_rH°(0 K) = 72.31 ± 0.04 kJ/mol	Beeson 1939, 3rd Law, apud Gurvich TPIS
3.7	1483.3	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52420 ± 12 (×1.957) cm-1	Miescher 1974, Huber 1979
2.2	1436.3	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2880 ± 0.0009 eV	Tang 2005
1.8	1436.1	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2888 ± 0.0010 eV	Tang 2005
1.8	1436.2	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2883 ± 0.0010 eV	Tang 2005
1.6	1725.3	(NH4)NO3 (cr,l) → N2 (g) + 1/2 O2 (g) + 2 H2O (cr,l)	Δ_rH°(293.65 K) = -49.44 ± 0.06 kcal/mol	Becker 1934
1.0	2142.2	2 ClNO (g) → 2 NO (g) + Cl2 (g)	Δ_rH°(0 K) = 72.42 ± 0.07 (×1.269) kJ/mol	Beeson 1939, 3rd Law, apud Gurvich TPIS
0.9	1486.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.47 ± 0.56 kJ/mol	Harding 2008
0.7	1485.10	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 149.82 ± 0.15 kcal/mol	Karton 2007a, Karton 2008
0.7	1413.11	N2 (g) → 2 N (g)	Δ_rH°(0 K) = 941.14 ± 0.15 kJ/mol	Thorpe 2021
0.7	1483.6	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 6.503 ± 0.004 (×1.682) eV	Brewer 1956, Frisch 1965
0.6	1484.10	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 149.78 ± 0.16 kcal/mol	Feller 2014
0.6	1952.4	HNO (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 823.10 ± 0.56 kJ/mol	Harding 2008
0.6	1486.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.74 ± 0.70 kJ/mol	Harding 2008
0.5	1498.1	1/2 N2 (g) + 1/2 O2 (g) → NO (g)	Δ_rH°(0 K) = 90.0 ± 0.8 kJ/mol	Szakacs 2011
0.5	1959.4	HNO (g) → H (g) + NO (g)	Δ_rH°(0 K) = 16450 ± 10 cm-1	Dixon 1981, Dixon 1984, Dixon 1996
0.5	1437.2	[N2]+ (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 70248 ± 12 (×1.215) cm-1	Hertzler 1992, Douglas 1952, Hertzler 1990, Janin 1957, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of ClNO (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
96.4	Nitric oxide	NO (g)	90.622	91.126	± 0.064	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
96.4	Nitrogen dioxide	ONO (g)	36.861	34.054	± 0.064	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
96.3	Nitrosyl ion	[NO]+ (g)	984.490	984.485	± 0.064	kJ/mol	30.00559 ± 0.00031	14452-93-8*0
93.7	Dinitrogen tetraoxide	O2NNO2 (g)	20.16	10.87	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
90.8	Dioxohydrazine	ONNO (g)	172.90	171.13	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*0
90.8	Dioxohydrazine	ONNO (g, cis)	172.90	171.13	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*2
86.4	Nitrogen sesquioxide	ONN(O)O (g)	90.73	86.16	± 0.15	kJ/mol	76.01168 ± 0.00091	10544-73-7*0
79.3	Nitrous acid	HONO (g)	-72.988	-78.645	± 0.077	kJ/mol	47.01348 ± 0.00061	7782-77-6*0
79.3	Nitrous acid	HONO (g, trans)	-72.988	-79.132	± 0.077	kJ/mol	47.01348 ± 0.00061	7782-77-6*1
79.0	Nitric oxide	NO (aq, undissoc)		79.213	± 0.078	kJ/mol	30.00614 ± 0.00031	10102-43-9*1000

Most Influential reactions involving ClNO (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
0.746	2142.6	2 ClNO (g) → 2 NO (g) + Cl2 (g)	Δ_rH°(0 K) = 72.31 ± 0.04 kJ/mol	Beeson 1939, 3rd Law, apud Gurvich TPIS
0.151	2142.2	2 ClNO (g) → 2 NO (g) + Cl2 (g)	Δ_rH°(0 K) = 72.42 ± 0.07 (×1.269) kJ/mol	Beeson 1939, 3rd Law, apud Gurvich TPIS
0.070	2142.4	2 ClNO (g) → 2 NO (g) + Cl2 (g)	Δ_rH°(0 K) = 72.39 ± 0.13 kJ/mol	Beeson 1939, 3rd Law, apud Gurvich TPIS
0.040	2138.3	FNO (g) + 1/2 Cl2 (g) → ClNO (g) + 1/2 F2 (g)	Δ_rH°(0 K) = 34.27 ± 0.9 kcal/mol	Ruscic W1RO
0.040	2137.3	FNO (g) + Cl (g) → ClNO (g) + F (g)	Δ_rH°(0 K) = 24.09 ± 0.9 kcal/mol	Ruscic W1RO
0.032	2138.2	FNO (g) + 1/2 Cl2 (g) → ClNO (g) + 1/2 F2 (g)	Δ_rH°(0 K) = 34.32 ± 1.0 kcal/mol	Ruscic G4
0.032	2137.2	FNO (g) + Cl (g) → ClNO (g) + F (g)	Δ_rH°(0 K) = 24.11 ± 1.0 kcal/mol	Ruscic G4
0.027	2138.1	FNO (g) + 1/2 Cl2 (g) → ClNO (g) + 1/2 F2 (g)	Δ_rH°(0 K) = 34.03 ± 1.1 kcal/mol	Ruscic G3X
0.027	2137.1	FNO (g) + Cl (g) → ClNO (g) + F (g)	Δ_rH°(0 K) = 24.02 ± 1.1 kcal/mol	Ruscic G3X
0.025	2143.1	2 NO (g) + 2 ICl (g) → 2 ClNO (g) + I2 (g)	Δ_rG°(425 K) = 6.90 ± 0.26 kJ/mol	McMorris 1932, 3rd Law
0.014	2137.4	FNO (g) + Cl (g) → ClNO (g) + F (g)	Δ_rH°(0 K) = 23.06 ± 1.5 kcal/mol	Martin 1994, est unc
0.004	2142.5	2 ClNO (g) → 2 NO (g) + Cl2 (g)	Δ_rH°(0 K) = 71.8 ± 0.3 (×1.795) kJ/mol	Beeson 1939, 2nd Law, apud Gurvich TPIS
0.003	2141.6	2 ClNO (g) → 2 NO (g) + Cl2 (g)	Δ_rH°(0 K) = 72.3 ± 0.61 kJ/mol	Trautz 1916, 3rd Law, apud Gurvich TPIS
0.001	2139.5	ClNO (g) → Cl (g) + N (g) + O (g)	Δ_rH°(0 K) = 186.79 ± 0.35 kcal/mol	Karton 2017
0.001	2141.4	2 ClNO (g) → 2 NO (g) + Cl2 (g)	Δ_rH°(0 K) = 71.48 ± 0.52 (×1.646) kJ/mol	Hinck 1913, 3rd Law, apud Gurvich TPIS
0.001	2141.10	2 ClNO (g) → 2 NO (g) + Cl2 (g)	Δ_rH°(0 K) = 73.19 ± 0.34 (×2.538) kJ/mol	Dixon 1931, 3rd Law, apud Gurvich TPIS
0.001	2140.1	1/2 Cl2 (g) + 1/2 N2 (g) + 1/2 O2 (g) → ClNO (g)	Δ_rH°(0 K) = 56.2 ± 1.4 (×1.269) kJ/mol	Szakacs 2011
0.000	2142.1	2 ClNO (g) → 2 NO (g) + Cl2 (g)	Δ_rH°(0 K) = 71.2 ± 0.8 (×1.414) kJ/mol	Beeson 1939, 2nd Law, apud Gurvich TPIS
0.000	2141.8	2 ClNO (g) → 2 NO (g) + Cl2 (g)	Δ_rH°(0 K) = 73.45 ± 0.47 (×2.43) kJ/mol	Dixon 1931, 3rd Law, apud Gurvich TPIS
0.000	2141.12	2 ClNO (g) → 2 NO (g) + Cl2 (g)	Δ_rH°(0 K) = 73.48 ± 0.36 (×3.221) kJ/mol	Dixon 1931, 3rd Law, apud Gurvich TPIS

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.