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].

Azanylium

Formula: [NH3]+ (g)

CAS RN: 19496-55-0

ATcT ID: 19496-55-0*0

SMILES: [NH3+]

InChI: InChI=1S/H3N/h1H3/q+1

InChIKey: FXDYOSCCLBVICI-UHFFFAOYSA-N

Hills Formula: H3N1+

2D Image:

Aliases: [NH3]+; Azanylium; Aminium; Aminium ion; Aminium cation; Aminium ion (1+); Ammonia cation; Ammonia ion (1+)

Relative Molecular Mass: 17.03001 ± 0.00022

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
944.273	937.319	± 0.029	kJ/mol

3D Image of [NH3]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [NH3]+ (g)

The 14 contributors listed below account for 90.2% of the provenance of Δ_fH° of [NH3]+ (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
47.6	1662.1	1/2 N2 (g) + 3/2 H2 (g) → NH3 (g)	Δ_rH°(298.15 K) = -10.885 ± 0.010 kcal/mol	Larson 1923, Vanderzee 1972
24.3	1661.5	1/2 N2 (g) + 3/2 H2 (g) → NH3 (g)	Δ_rH°(298.15 K) = -10.875 ± 0.014 kcal/mol	Schulz 1966, Vanderzee 1972
9.7	1661.4	1/2 N2 (g) + 3/2 H2 (g) → NH3 (g)	Δ_rH°(298.15 K) = -10.910 ± 0.015 (×1.477) kcal/mol	Larson 1924, Vanderzee 1972
3.3	1662.8	1/2 N2 (g) + 3/2 H2 (g) → NH3 (g)	Δ_rG°(635 K) = 20.084 ± 0.157 kJ/mol	Schulz 1966, 3rd Law
1.0	1731.1	N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq)	Δ_rH°(298.15 K) = 141.292 ± 0.119 kcal/mol	Vanderzee 1972c
1.0	1662.3	1/2 N2 (g) + 3/2 H2 (g) → NH3 (g)	Δ_rG°(686 K) = 6.165 ± 0.068 kcal/mol	Larson 1923, 3rd Law, est unc
0.6	1661.3	1/2 N2 (g) + 3/2 H2 (g) → NH3 (g)	Δ_rH°(823 K) = -53.88 ± 0.19 (×1.957) kJ/mol	Wittig 1959
0.6	1659.7	1/2 N2 (g) + 3/2 H2 (g) → NH3 (g)	Δ_rH°(776.15 K) = -12.656 ± 0.089 kcal/mol	Haber 1915
0.3	1660.7	1/2 N2 (g) + 3/2 H2 (g) → NH3 (g)	Δ_rG°(1075 K) = 16.924 ± 0.11 kcal/mol	Haber 1915c, 3rd Law, est unc
0.3	1661.1	1/2 N2 (g) + 3/2 H2 (g) → NH3 (g)	Δ_rG°(1125 K) = 18.333 ± 0.11 kcal/mol	Haber 1915b, 3rd Law, est unc
0.3	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
0.2	1731.3	N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq)	Δ_rH°(298.15 K) = 141.226 ± 0.239 kcal/mol	Becker 1934, as quoted by CODATA Key Vals
0.2	1650.4	NH3 (g) → N (g) + 3 H (g)	Δ_rH°(0 K) = 1157.46 ± 0.56 kJ/mol	Harding 2008
0.2	1662.5	1/2 N2 (g) + 3/2 H2 (g) → NH3 (g)	Δ_rG°(700 K) = 6.530 ± 0.14 kcal/mol	Larson 1923, 3rd Law, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [NH3]+ (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
99.9	Ammonia	NH3 (g)	-38.564	-45.556	± 0.029	kJ/mol	17.03056 ± 0.00022	7664-41-7*0
51.1	Ammonia	NH3 (aq, undissoc)		-80.884	± 0.053	kJ/mol	17.03056 ± 0.00022	7664-41-7*1000
49.2	Ammonium	[NH4]+ (aq)		-133.076	± 0.056	kJ/mol	18.03795 ± 0.00029	14798-03-9*800
49.1	Ammonia	NH3 (aq)		-77.033	± 0.056	kJ/mol	17.03056 ± 0.00022	7664-41-7*800
47.9	Ammonium hydroxide	NH4OH (aq, undissoc)		-366.688	± 0.059	kJ/mol	35.04584 ± 0.00047	1336-21-6*1000
46.2	Ammonium hydroxide	NH4OH (aq)		-362.837	± 0.061	kJ/mol	35.04584 ± 0.00047	1336-21-6*800
43.8	Ammonium chloride	(NH4)Cl (cr)	-311.555	-314.717	± 0.062	kJ/mol	53.49120 ± 0.00095	12125-02-9*510
19.7	Ammonium bromide	(NH4)Br (cr)	-253.27	-269.84	± 0.14	kJ/mol	97.9425 ± 0.0010	12124-97-9*510
18.5	Azanylium	[NH2]+ (g)	1266.56	1264.49	± 0.11	kJ/mol	16.02207 ± 0.00016	15194-15-7*0
18.5	Amidogen	NH2 (g)	188.92	186.03	± 0.11	kJ/mol	16.02262 ± 0.00016	13770-40-6*0

Most Influential reactions involving [NH3]+ (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
0.999	1652.1	NH3 (g) → [NH3]+ (g)	Δ_rH°(0 K) = 82158.751 ± 0.032 cm-1	Seiler 2003
0.227	7876.1	NH2C(O)NH2 (g) → [NH3]+ (g) + HNCO (g)	Δ_rH°(0 K) = 10.838 ± 0.010 eV	Bodi 2013
0.052	7917.6	[NH2CO]+ (g) + NH2 (g) → [NH3]+ (g) + HNCO (g)	Δ_rH°(0 K) = -0.582 ± 0.040 eV	Ruscic W1RO
0.020	1906.1	NH2OH (g, trans) → [NH3]+ (g) + O (g)	Δ_rH°(0 K) = 12.70 ± 0.03 eV	Kutina 1982
0.015	7917.3	[NH2CO]+ (g) + NH2 (g) → [NH3]+ (g) + HNCO (g)	Δ_rH°(0 K) = -0.581 ± 0.073 eV	Ruscic G4
0.014	7917.5	[NH2CO]+ (g) + NH2 (g) → [NH3]+ (g) + HNCO (g)	Δ_rH°(0 K) = -0.611 ± 0.075 eV	Ruscic CBS-n
0.014	7876.6	NH2C(O)NH2 (g) → [NH3]+ (g) + HNCO (g)	Δ_rH°(0 K) = 10.856 ± 0.040 eV	Ruscic W1RO
0.011	1906.6	NH2OH (g, trans) → [NH3]+ (g) + O (g)	Δ_rH°(0 K) = 12.690 ± 0.040 eV	Ruscic W1RO
0.009	7917.2	[NH2CO]+ (g) + NH2 (g) → [NH3]+ (g) + HNCO (g)	Δ_rH°(0 K) = -0.587 ± 0.093 eV	Ruscic G3X
0.008	7917.4	[NH2CO]+ (g) + NH2 (g) → [NH3]+ (g) + HNCO (g)	Δ_rH°(0 K) = -0.607 ± 0.099 eV	Ruscic CBS-n
0.004	7876.3	NH2C(O)NH2 (g) → [NH3]+ (g) + HNCO (g)	Δ_rH°(0 K) = 10.815 ± 0.073 eV	Ruscic G4
0.004	7876.5	NH2C(O)NH2 (g) → [NH3]+ (g) + HNCO (g)	Δ_rH°(0 K) = 10.815 ± 0.075 eV	Ruscic CBS-n
0.003	1906.3	NH2OH (g, trans) → [NH3]+ (g) + O (g)	Δ_rH°(0 K) = 12.673 ± 0.073 eV	Ruscic G4
0.003	1906.5	NH2OH (g, trans) → [NH3]+ (g) + O (g)	Δ_rH°(0 K) = 12.675 ± 0.075 eV	Ruscic CBS-n
0.002	7876.2	NH2C(O)NH2 (g) → [NH3]+ (g) + HNCO (g)	Δ_rH°(0 K) = 10.780 ± 0.093 eV	Ruscic G3X
0.002	7917.1	[NH2CO]+ (g) + NH2 (g) → [NH3]+ (g) + HNCO (g)	Δ_rH°(0 K) = -0.56 ± 0.18 eV	Bodi 2013
0.002	7876.4	NH2C(O)NH2 (g) → [NH3]+ (g) + HNCO (g)	Δ_rH°(0 K) = 10.834 ± 0.099 eV	Ruscic CBS-n
0.002	1906.2	NH2OH (g, trans) → [NH3]+ (g) + O (g)	Δ_rH°(0 K) = 12.667 ± 0.093 eV	Ruscic G3X
0.001	1906.4	NH2OH (g, trans) → [NH3]+ (g) + O (g)	Δ_rH°(0 K) = 12.730 ± 0.099 eV	Ruscic CBS-n
0.001	1652.2	NH3 (g) → [NH3]+ (g)	Δ_rH°(0 K) = 82159 ± 1 cm-1	Reiser 1993, Habenicht 1991

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.