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]

Cyanogen chloride

Formula: ClCN (g)

CAS RN: 506-77-4

ATcT ID: 506-77-4*0

SMILES: N#CCl

SMILES: ClC#N

InChI: InChI=1S/CClN/c2-1-3

InChIKey: QPJDMGCKMHUXFD-UHFFFAOYSA-N

Hills Formula: C1Cl1N1

2D Image:

Aliases: ClCN; Cyanogen chloride; Carbononitridic chloride; Cyanic chloride; Chlorine cyanide; Chlorocyan; Chlorocyanide; Chlorocyanogen; Cyanochloride; RCRA P033; UN 1589

Relative Molecular Mass: 61.4701 ± 0.0012

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
135.17	135.86	± 0.46	kJ/mol

3D Image of ClCN (g)

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

The 20 contributors listed below account only for 83.7% of the provenance of Δ_fH° of ClCN (g).
A total of 30 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
18.9	2755.12	ClCN (g) → Cl (g) + C (g) + N (g)	Δ_rH°(0 K) = 278.78 ± 0.25 kcal/mol	Karton 2007
13.1	2755.11	ClCN (g) → Cl (g) + C (g) + N (g)	Δ_rH°(0 K) = 278.79 ± 0.30 kcal/mol	Karton 2006, Karton 2008, Karton 2011
12.6	2767.12	ClCN (g) → Cl (g) + CN (g)	Δ_rH°(0 K) = 100.55 ± 0.30 kcal/mol	Martin 2006, Karton 2006
7.4	2755.10	ClCN (g) → Cl (g) + C (g) + N (g)	Δ_rH°(0 K) = 278.58 ± 0.40 kcal/mol	Karton 2006, Karton 2011
7.0	2767.11	ClCN (g) → Cl (g) + CN (g)	Δ_rH°(0 K) = 100.37 ± 0.40 kcal/mol	Martin 2006, Karton 2006
4.7	2755.14	ClCN (g) → Cl (g) + C (g) + N (g)	Δ_rH°(0 K) = 278.38 ± 0.5 kcal/mol	Feller 2008
3.7	2755.9	ClCN (g) → Cl (g) + C (g) + N (g)	Δ_rH°(0 K) = 278.72 ± 0.56 kcal/mol	Karton 2006, Karton 2011
3.6	2767.10	ClCN (g) → Cl (g) + CN (g)	Δ_rH°(0 K) = 100.51 ± 0.56 kcal/mol	Martin 2006, Karton 2006
1.4	2764.7	ClCN (g) + CH4 (g) → HCN (g) + CH3Cl (g)	Δ_rH°(0 K) = -3.51 ± 0.9 kcal/mol	Ruscic W1RO
1.3	2684.4	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 4.23 ± 0.85 kcal/mol	Ruscic W1RO
1.1	2684.2	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 3.88 ± 0.90 kcal/mol	Ruscic G4
1.1	2684.1	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 4.10 ± 0.90 kcal/mol	Ruscic G3X
0.9	2766.4	ClCN (g) + HCCH (g) → HCCCl (g) + HCN (g)	Δ_rH°(0 K) = -0.95 ± 1.0 kcal/mol	Ruscic G4
0.9	2766.7	ClCN (g) + HCCH (g) → HCCCl (g) + HCN (g)	Δ_rH°(0 K) = -1.29 ± 1.0 kcal/mol	Parthiban 2001, Parthiban 2002, Ruscic W1RO
0.9	2765.7	ClCN (g) + CH3F (g) → FCN (g) + CH3Cl (g)	Δ_rH°(0 K) = 6.31 ± 0.9 kcal/mol	Ruscic W1RO
0.9	2684.3	CH3CN (g) + HCCCl (g) → CH3CCH (g) + ClCN (g)	Δ_rH°(0 K) = 4.24 ± 1.00 kcal/mol	Ruscic CBS-n
0.8	2768.1	ClCN (g) → Cl+ (g) + CN (g)	Δ_rH°(0 K) = 17.324 ± 0.049 eV	Dibeler 1967b, AE corr, est unc
0.8	2767.1	ClCN (g) → Cl (g) + CN (g)	Δ_rH°(0 K) = 4.33 ± 0.05 eV	Davis 1968
0.8	2760.3	ClCN (g) + H (g) → HCN (g) + Cl (g)	Δ_rH°(0 K) = -24.51 ± 1.2 kcal/mol	Ruscic W1RO
0.8	2766.3	ClCN (g) + HCCH (g) → HCCCl (g) + HCN (g)	Δ_rH°(0 K) = -0.94 ± 1.1 kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of ClCN (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
47.7	Cyanogen chloride cation	[ClCN]+ (g)	1326.25	1327.58	± 0.97	kJ/mol	61.4696 ± 0.0012	37612-72-9*0
19.2	Isocyanogen chloride	ClNC (g)	314.7	316.4	± 2.4	kJ/mol	61.4701 ± 0.0012	75754-69-7*0
15.1	Cyanogen chloride anion	[ClCN]- (g)	46.9	51.2	± 3.1	kJ/mol	61.4707 ± 0.0012	12281-43-5*0
12.2	Cyanic fluoride	FCN (g)	8.59	8.92	± 0.71	kJ/mol	45.01584 ± 0.00080	1495-50-7*0
11.9	Isocyanogen chloride cation	[ClNC]+ (g)	1481.0	1482.3	± 3.9	kJ/mol	61.4696 ± 0.0012	956475-91-5*0
11.9	Isocyanogen chloride anion	[ClNC]- (g)	103.0	107.4	± 3.9	kJ/mol	61.4707 ± 0.0012	923019-39-0*0
11.1	Nitrilomethyl	CN (g)	436.73	440.02	± 0.14	kJ/mol	26.01744 ± 0.00080	2074-87-5*0
10.8	Chloroacetylene	HCCCl (g)	229.32	230.18	± 0.45	kJ/mol	60.4820 ± 0.0018	593-63-5*0
9.0	Hydrogen cyanide	HCN (g)	129.678	129.294	± 0.089	kJ/mol	27.02538 ± 0.00081	74-90-8*0
9.0	Hydrogen cyanide anion	[HCN]- (g)	129.527	129.048	± 0.089	kJ/mol	27.02593 ± 0.00081	12334-27-9*0

Most Influential reactions involving ClCN (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
0.770	2756.1	ClCN (g) → [ClCN]+ (g)	Δ_rH°(0 K) = 12.34 ± 0.01 eV	Dibeler 1967b
0.390	2757.4	[ClCN]- (g) → ClCN (g)	Δ_rH°(0 K) = 0.906 ± 0.050 eV	Ruscic W1RO
0.313	2774.7	ClCN (g) → ClNC (g)	Δ_rH°(0 K) = 42.7 ± 1.0 kcal/mol	Lee 1995b, Lee 1995a
0.262	2757.2	[ClCN]- (g) → ClCN (g)	Δ_rH°(0 K) = 0.916 ± 0.061 eV	Ruscic G4
0.217	2774.8	ClCN (g) → ClNC (g)	Δ_rH°(0 K) = 43.06 ± 1.2 kcal/mol	Ruscic W1RO
0.192	2755.12	ClCN (g) → Cl (g) + C (g) + N (g)	Δ_rH°(0 K) = 278.78 ± 0.25 kcal/mol	Karton 2007
0.185	2774.4	ClCN (g) → ClNC (g)	Δ_rH°(0 K) = 42.88 ± 1.3 kcal/mol	Ruscic G4
0.160	2774.3	ClCN (g) → ClNC (g)	Δ_rH°(0 K) = 43.33 ± 1.4 kcal/mol	Ruscic G3X
0.137	2767.12	ClCN (g) → Cl (g) + CN (g)	Δ_rH°(0 K) = 100.55 ± 0.30 kcal/mol	Martin 2006, Karton 2006
0.135	2757.1	[ClCN]- (g) → ClCN (g)	Δ_rH°(0 K) = 0.931 ± 0.085 eV	Ruscic G3X
0.133	2755.11	ClCN (g) → Cl (g) + C (g) + N (g)	Δ_rH°(0 K) = 278.79 ± 0.30 kcal/mol	Karton 2006, Karton 2008, Karton 2011
0.122	2774.6	ClCN (g) → ClNC (g)	Δ_rH°(0 K) = 42.67 ± 1.6 kcal/mol	Ruscic CBS-n
0.119	2756.3	ClCN (g) → [ClCN]+ (g)	Δ_rH°(0 K) = 12.37 ± 0.02 (×1.269) eV	Heilbronner 1970
0.115	2757.3	[ClCN]- (g) → ClCN (g)	Δ_rH°(0 K) = 0.947 ± 0.092 eV	Ruscic CBS-n
0.097	2757.5	[ClCN]- (g) → ClCN (g)	Δ_rH°(0 K) = 0.89 ± 0.10 eV	Khiri 2015, est unc
0.077	2767.11	ClCN (g) → Cl (g) + CN (g)	Δ_rH°(0 K) = 100.37 ± 0.40 kcal/mol	Martin 2006, Karton 2006
0.075	2755.10	ClCN (g) → Cl (g) + C (g) + N (g)	Δ_rH°(0 K) = 278.58 ± 0.40 kcal/mol	Karton 2006, Karton 2011
0.059	2791.9	BrCN (g) + HOCl (g) → ClCN (g) + HOBr (g)	Δ_rH°(0 K) = -8.3 ± 1.0 (×1.414) kcal/mol	Lee 1995c
0.048	2756.10	ClCN (g) → [ClCN]+ (g)	Δ_rH°(0 K) = 12.378 ± 0.040 eV	Ruscic W1RO
0.048	2755.14	ClCN (g) → Cl (g) + C (g) + N (g)	Δ_rH°(0 K) = 278.38 ± 0.5 kcal/mol	Feller 2008

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.