Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Nitrogen trifluoride

Formula: NF3 (g)

CAS RN: 7783-54-2

ATcT ID: 7783-54-2*0

SMILES: N(F)(F)F

InChI: InChI=1S/F3N/c1-4(2)3

InChIKey: GVGCUCJTUSOZKP-UHFFFAOYSA-N

Hills Formula: F3N1

2D Image:

Aliases: NF3; Nitrogen trifluoride; N,N-Difluorohypofluorous amide; Perfluoroammonia; Trifluoroamine; Trifluoroammonia

Relative Molecular Mass: 71.001950 ± 0.000070

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-125.84	-131.56	± 0.55	kJ/mol

3D Image of NF3 (g)

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Top contributors to the provenance of Δ_fH° of NF3 (g)

The 20 contributors listed below account only for 86.2% of the provenance of Δ_fH° of NF3 (g).
A total of 28 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
24.9	2136.1	NF3 (g) + 3/2 H2 (g) → 1/2 N2 (g) + 3 HF (aq, 100 H2O)	Δ_rH°(298.15 K) = -199.46 ± 0.22 kcal/mol	Sinke 1965a
18.5	2138.1	1/2 N2 (g) + 3/2 F2 (g) → NF3 (g)	Δ_rH°(298.15 K) = -31.44 ± 0.30 kcal/mol	Sinke 1967
13.1	2135.1	NF3 (g) + 3/2 H2 (g) → 1/2 N2 (g) + 3 HF (aq)	Δ_rH°(298.15 K) = -871.8 ± 1.2 kJ/mol	Armstrong 1959
4.6	2140.6	NF3 (g) + 3 H (g) → NH3 (g) + 3 F (g)	Δ_rH°(0 K) = -78.59 ± 0.6 kcal/mol	Feller 2008, est unc
3.7	2151.1	NF3 (g) → [NF2]+ (g, singlet) + F (g)	Δ_rH°(0 K) = 14.100 ± 0.008 eV	Berkowitz 1984
3.6	2141.6	NF2 (g) → N (g) + 2 F (g)	Δ_rH°(0 K) = 140.92 ± 0.3 kcal/mol	Feller 2008
3.3	2130.6	NF3 (g) → N (g) + 3 F (g)	Δ_rH°(0 K) = 197.89 ± 0.7 kcal/mol	Feller 2008
2.0	2142.1	NF2 (g) → [NF2]+ (g, singlet)	Δ_rH°(0 K) = 11.628 ± 0.011 eV	Berkowitz 1984
1.8	2130.9	NF3 (g) → N (g) + 3 F (g)	Δ_rH°(0 K) = 832.1 ± 3.0 (×1.325) kJ/mol	Klopper 2010a
1.6	544.2	H2O (cr,l) + F2 (g) → 2 HF (aq, 5 H2O) + 1/2 O2 (g)	Δ_rH°(298.15 K) = -356.66 ± 0.40 kJ/mol	Paulechka 2020, Johnson 1987, Vorobev 1960, Hummel 1959, Johnson 1973
1.5	2153.6	NF (g, triplet) → N (g) + F (g)	Δ_rH°(0 K) = 75.35 ± 0.3 kcal/mol	Feller 2008
1.4	2148.6	NF3 (g) → NF2 (g) + F (g)	Δ_rH°(0 K) = 56.97 ± 0.6 kcal/mol	Feller 2008, est unc
1.2	1705.1	NH3 (g) + HF (l) → (NH4)F (cr,l)	Δ_rH°(298.15 K) = -28.2 ± 0.2 kcal/mol	Higgins 1961, NBS Tables 1989
0.7	2130.8	NF3 (g) → N (g) + 3 F (g)	Δ_rH°(0 K) = 197.96 ± 1.50 kcal/mol	Ricca 1998b, est unc
0.7	2130.7	NF3 (g) → N (g) + 3 F (g)	Δ_rH°(0 K) = 197.23 ± 1.50 kcal/mol	Grant 2011
0.6	537.3	HF (g) → HF (aq)	Δ_rH°(298.15 K) = -14.81 ± 0.10 kcal/mol	Vanderzee 1971, Westrum 1949, Davis 1961, Ruterjans 1969
0.6	2139.1	3 CF3CF3 (g) + 2 NF3 (g) → 6 CF4 (g) + N2 (g)	Δ_rH°(298.15 K) = -311.7 ± 3.0 kcal/mol	Sinke 1966
0.6	2165.6	NF2NF2 (g, trans) → 2 N (g) + 4 F (g)	Δ_rH°(0 K) = 300.63 ± 1.50 kcal/mol	Grant 2011
0.6	8344.1	SiO2 (vitr) + 2 F2 (g) → SiF4 (g) + O2 (g)	Δ_rH°(298.15 K) = -170.04 ± 0.25 kcal/mol	Wise 1963, Wise 1963
0.6	2142.2	NF2 (g) → [NF2]+ (g, singlet)	Δ_rH°(0 K) = 11.62 ± 0.02 eV	Cornford 1971d

Top 10 species with enthalpies of formation correlated to the Δ_fH° of NF3 (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
55.2	Difluoroaminylium	[NF2]+ (g, singlet)	1157.82	1154.93	± 0.71	kJ/mol	52.002998 ± 0.000070	31685-31-1*2
55.2	Difluoroaminylium	[NF2]+ (g)	1157.82	1154.93	± 0.71	kJ/mol	52.002998 ± 0.000070	31685-31-1*0
38.3	Difluoroamidogen	NF2 (g)	36.24	33.66	± 0.63	kJ/mol	52.003546 ± 0.000070	3744-07-8*0
38.1	Tetrafluorohydrazine	NF2NF2 (g, trans)	-13.4	-22.9	± 1.4	kJ/mol	104.00709 ± 0.00014	10036-47-2*1
38.1	Tetrafluorohydrazine	NF2NF2 (g)	-13.4	-22.5	± 1.4	kJ/mol	104.00709 ± 0.00014	10036-47-2*0
37.9	Tetrafluorohydrazine	NF2NF2 (g, gauche)	-12.5	-22.1	± 1.4	kJ/mol	104.00709 ± 0.00014	10036-47-2*2
31.6	Ammonium fluoride	(NH4)F (cr,l)	-452.48	-467.05	± 0.38	kJ/mol	37.03690 ± 0.00029	12125-01-8*500
27.0	Hydrogen fluoride	HF (aq, 100 H2O)		-322.01	± 0.10	kJ/mol	20.006343 ± 0.000070	7664-39-3*828
26.9	Hydrogen fluoride	HF (l)		-303.198	± 0.099	kJ/mol	20.006343 ± 0.000070	7664-39-3*590
26.8	Hydrogen fluoride	HF (aq, 300 H2O)		-322.16	± 0.10	kJ/mol	20.006343 ± 0.000070	7664-39-3*831

Most Influential reactions involving NF3 (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
0.622	2151.1	NF3 (g) → [NF2]+ (g, singlet) + F (g)	Δ_rH°(0 K) = 14.100 ± 0.008 eV	Berkowitz 1984
0.347	2136.1	NF3 (g) + 3/2 H2 (g) → 1/2 N2 (g) + 3 HF (aq, 100 H2O)	Δ_rH°(298.15 K) = -199.46 ± 0.22 kcal/mol	Sinke 1965a
0.335	2131.12	NF3 (g) → [NF3]+ (g)	Δ_rH°(0 K) = 12.644 ± 0.040 eV	Ruscic W1RO
0.248	2135.1	NF3 (g) + 3/2 H2 (g) → 1/2 N2 (g) + 3 HF (aq)	Δ_rH°(298.15 K) = -871.8 ± 1.2 kJ/mol	Armstrong 1959
0.247	2132.5	[NF3]- (g) → NF3 (g)	Δ_rH°(0 K) = 1.222 ± 0.050 eV	Ruscic W1RO
0.204	2132.6	[NF3]- (g) → NF3 (g)	Δ_rH°(0 K) = 1.267 ± 0.055 eV	Grant 2011
0.185	2138.1	1/2 N2 (g) + 3/2 F2 (g) → NF3 (g)	Δ_rH°(298.15 K) = -31.44 ± 0.30 kcal/mol	Sinke 1967
0.177	2131.13	NF3 (g) → [NF3]+ (g)	Δ_rH°(0 K) = 12.639 ± 0.055 eV	Grant 2011
0.166	2132.2	[NF3]- (g) → NF3 (g)	Δ_rH°(0 K) = 1.312 ± 0.061 eV	Ruscic G4
0.149	2152.6	NF3 (g) → [NF2]- (g) + F (g)	Δ_rH°(0 K) = 1.380 ± 0.050 eV	Ruscic W1RO
0.100	2131.9	NF3 (g) → [NF3]+ (g)	Δ_rH°(0 K) = 12.597 ± 0.073 eV	Ruscic G4
0.100	2152.3	NF3 (g) → [NF2]- (g) + F (g)	Δ_rH°(0 K) = 1.366 ± 0.061 eV	Ruscic G4
0.085	2132.1	[NF3]- (g) → NF3 (g)	Δ_rH°(0 K) = 1.254 ± 0.085 eV	Ruscic G3X
0.083	2131.14	NF3 (g) → [NF3]+ (g)	Δ_rH°(0 K) = 12.64 ± 0.08 eV	Ricca 1998b, est unc
0.076	2132.4	[NF3]- (g) → NF3 (g)	Δ_rH°(0 K) = 1.294 ± 0.090 eV	Ruscic CBS-n
0.073	2132.3	[NF3]- (g) → NF3 (g)	Δ_rH°(0 K) = 1.171 ± 0.092 eV	Ruscic CBS-n
0.067	2148.6	NF3 (g) → NF2 (g) + F (g)	Δ_rH°(0 K) = 56.97 ± 0.6 kcal/mol	Feller 2008, est unc
0.062	2131.8	NF3 (g) → [NF3]+ (g)	Δ_rH°(0 K) = 12.656 ± 0.093 eV	Ruscic G3X
0.059	2131.11	NF3 (g) → [NF3]+ (g)	Δ_rH°(0 K) = 12.542 ± 0.075 (×1.269) eV	Ruscic CBS-n
0.054	2131.10	NF3 (g) → [NF3]+ (g)	Δ_rH°(0 K) = 12.647 ± 0.099 eV	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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
6		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]
7		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] and Ruscic and Bross[7]).
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.