Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Isocyanic fluoride

Formula: FNC (g)

CAS RN: 16992-26-0

ATcT ID: 16992-26-0*0

SMILES: [C]=NF

SMILES: FN=[C]

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

InChIKey: LCWMRIZNKPAGQB-UHFFFAOYSA-N

Hills Formula: C1F1N1

2D Image:

Aliases: FNC; Isocyanic fluoride; (Fluoronitrilio)methanide; Isocyanogen fluoride; Fluorine isocyanide

Relative Molecular Mass: 45.01584 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
301.0	302.9	± 1.7	kJ/mol

3D Image of FNC (g)

spin ON spin OFF

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

The 12 contributors listed below account for 90.3% of the provenance of Δ_fH° of FNC (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
38.4	2790.10	FCN (g) → FNC (g)	Δ_rH°(0 K) = 293.8 ± 2.3 kJ/mol	Klopper 2010a
11.6	2790.9	FCN (g) → FNC (g)	Δ_rH°(0 K) = 69.5 ± 1.0 kcal/mol	Lee 1995b, Lee 1995a
8.0	2790.7	FCN (g) → FNC (g)	Δ_rH°(0 K) = 69.43 ± 1.2 kcal/mol	Ruscic CBS-n
8.0	2790.8	FCN (g) → FNC (g)	Δ_rH°(0 K) = 70.29 ± 1.2 kcal/mol	Ruscic W1RO
6.8	2790.4	FCN (g) → FNC (g)	Δ_rH°(0 K) = 69.41 ± 1.3 kcal/mol	Ruscic G4
5.9	2790.3	FCN (g) → FNC (g)	Δ_rH°(0 K) = 70.07 ± 1.4 kcal/mol	Ruscic G3X
4.5	2790.6	FCN (g) → FNC (g)	Δ_rH°(0 K) = 69.03 ± 1.6 kcal/mol	Ruscic CBS-n
2.4	2783.9	FCN (g) + CH4 (g) → HCN (g) + CH3F (g)	Δ_rH°(0 K) = -40.3 ± 1.7 kJ/mol	Klopper 2010a
1.4	2781.6	FCN (g) + H (g) → HCN (g) + F (g)	Δ_rH°(0 K) = -16.8 ± 2.3 kJ/mol	Klopper 2010a
1.4	2782.9	FCN (g) + H2 (g) → HCN (g) + HF (g)	Δ_rH°(0 K) = -150.9 ± 2.3 kJ/mol	Klopper 2010a
1.0	2773.10	FCN (g) → F (g) + C (g) + N (g)	Δ_rH°(0 K) = 1250.8 ± 2.8 kJ/mol	Klopper 2010a
0.4	2783.8	FCN (g) + CH4 (g) → HCN (g) + CH3F (g)	Δ_rH°(0 K) = -9.82 ± 0.9 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of FNC (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
43.3	Isocyanic fluoride cation	[FNC]+ (g)	1618.1	1618.7	± 4.0	kJ/mol	45.01529 ± 0.00080	16992-26-00
40.5	Cyanic fluoride	FCN (g)	8.52	8.85	± 0.70	kJ/mol	45.01584 ± 0.00080	1495-50-7*0
30.3	Isocyanic fluoride anion	[FNC]- (g)	74.1	75.7	± 5.7	kJ/mol	45.01639 ± 0.00080	357426-78-9*0
26.1	Cyanic fluoride cation	[FCN]+ (g)	1294.2	1294.7	± 1.1	kJ/mol	45.01529 ± 0.00080	62532-69-8*0
9.7	Cyanic fluoride anion	[FCN]- (g)	-20.7	-18.7	± 2.9	kJ/mol	45.01639 ± 0.00080	34507-50-1*0
5.3	Fluoromethane	CH3F (g)	-227.45	-235.48	± 0.23	kJ/mol	34.03292 ± 0.00083	593-53-3*0
4.5	Cyanogen chloride	ClCN (g)	135.14	135.83	± 0.43	kJ/mol	61.4701 ± 0.0012	506-77-4*0
4.3	Fluoroacetylene	HCCF (g)	104.98	105.69	± 0.40	kJ/mol	44.0277 ± 0.0016	2713-09-9*0
4.1	Hydrogen cyanide	HCN (g)	129.682	129.298	± 0.088	kJ/mol	27.02538 ± 0.00081	74-90-8*0
4.1	Hydrogen cyanide anion	[HCN]- (g)	129.531	129.053	± 0.088	kJ/mol	27.02593 ± 0.00081	12334-27-9*0

Most Influential reactions involving FNC (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
0.541	2786.4	FNC (g) → [FNC]+ (g)	Δ_rH°(0 K) = 13.657 ± 0.050 eV	Ruscic W1RO
0.460	2790.10	FCN (g) → FNC (g)	Δ_rH°(0 K) = 293.8 ± 2.3 kJ/mol	Klopper 2010a
0.381	2787.4	[FNC]- (g) → FNC (g)	Δ_rH°(0 K) = 2.356 ± 0.090 eV	Ruscic CBS-n
0.309	2787.6	[FNC]- (g) → FNC (g)	Δ_rH°(0 K) = 2.30 ± 0.10 eV	Sommerfeld 2001, est unc
0.309	2787.7	[FNC]- (g) → FNC (g)	Δ_rH°(0 K) = 2.40 ± 0.10 eV	Khiri 2015, est unc
0.211	2786.2	FNC (g) → [FNC]+ (g)	Δ_rH°(0 K) = 13.632 ± 0.080 eV	Ruscic G4
0.139	2790.9	FCN (g) → FNC (g)	Δ_rH°(0 K) = 69.5 ± 1.0 kcal/mol	Lee 1995b, Lee 1995a
0.135	2786.1	FNC (g) → [FNC]+ (g)	Δ_rH°(0 K) = 13.650 ± 0.100 eV	Ruscic G3X
0.111	2786.3	FNC (g) → [FNC]+ (g)	Δ_rH°(0 K) = 13.659 ± 0.110 eV	Ruscic CBS-n
0.096	2790.7	FCN (g) → FNC (g)	Δ_rH°(0 K) = 69.43 ± 1.2 kcal/mol	Ruscic CBS-n
0.096	2790.8	FCN (g) → FNC (g)	Δ_rH°(0 K) = 70.29 ± 1.2 kcal/mol	Ruscic W1RO
0.082	2790.4	FCN (g) → FNC (g)	Δ_rH°(0 K) = 69.41 ± 1.3 kcal/mol	Ruscic G4
0.071	2790.3	FCN (g) → FNC (g)	Δ_rH°(0 K) = 70.07 ± 1.4 kcal/mol	Ruscic G3X
0.054	2790.6	FCN (g) → FNC (g)	Δ_rH°(0 K) = 69.03 ± 1.6 kcal/mol	Ruscic CBS-n

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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
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		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]
8		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 [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.