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].

Ammonium

Formula: [NH4]+ (g)

CAS RN: 14798-03-9

ATcT ID: 14798-03-9*0

SMILES: [NH4+]

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

InChIKey: QGZKDVFQNNGYKY-UHFFFAOYSA-O

InChI: InChI=1S/H4N/h1H4/q+1

InChIKey: ROECXRZWTWXXKP-UHFFFAOYSA-N

Hills Formula: H4N1+

2D Image:

Aliases: [NH4]+; Ammonium; Ammonium ion; Ammonium cation; Ammonium ion (1+); Protonated ammonia; Monoprotonated ammonia

Relative Molecular Mass: 18.03795 ± 0.00029

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
643.03	631.71	± 0.20	kJ/mol

3D Image of [NH4]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [NH4]+ (g)

The 20 contributors listed below account only for 89.9% of the provenance of Δ_fH° of [NH4]+ (g).
A total of 21 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
41.6	1666.8	[NH4]+ (g) → NH3 (g) + H+ (g)	Δ_rH°(0 K) = 846.40 ± 0.3 kJ/mol	Czako 2008
34.1	3100.9	CO (g) + [NH4]+ (g) → [HCO]+ (g) + NH3 (g)	Δ_rH°(0 K) = 259.89 ± 0.3 kJ/mol	Czako 2008
2.4	1671.1	NH4 (g) → [NH4]+ (g)	Δ_rH°(0 K) = 4.698 ± 0.010 eV	Signorell 1997a, Chen 2001, est unc
2.3	1666.3	[NH4]+ (g) → NH3 (g) + H+ (g)	Δ_rH°(298.15 K) = 203.9 ± 0.3 kcal/mol	Martin 1996a, Martin 1996
1.0	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
0.8	1666.4	[NH4]+ (g) → NH3 (g) + H+ (g)	Δ_rH°(0 K) = 202.5 ± 0.5 kcal/mol	Peterson 1998, note unc2
0.8	1666.10	[NH4]+ (g) → NH3 (g) + H+ (g)	Δ_rH°(0 K) = 202.11 ± 0.50 kcal/mol	Lee 2021, est unc
0.8	1666.5	[NH4]+ (g) → NH3 (g) + H+ (g)	Δ_rH°(0 K) = 202.43 ± 0.5 kcal/mol	Dixon 2001, note unc3
0.8	3098.11	[HCO]+ (g) → H+ (g) + CO (g)	Δ_rH°(0 K) = 586.51 ± 0.2 kJ/mol	Czako 2008
0.8	1668.10	[NH4]+ (g) + H2O (g) → NH3 (g) + [H3O]+ (g)	Δ_rH°(0 K) = 38.8 ± 0.5 kcal/mol	Peterson 1998, note unc2
0.7	1672.1	NH4 (g) → NH3 (g) + H (g)	Δ_rH°(0 K) = -0.130 ± 0.005 eV	Aue 1972
0.5	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
0.4	3026.3	CO (g) + H2 (g) → CH2O (g)	Δ_rH°(0 K) = 8.39 ± 0.28 kJ/mol	Czako 2009
0.3	1663.9	[NH4]+ (g) → N (g) + 4 H (g)	Δ_rH°(0 K) = 164.61 ± 0.75 kcal/mol	Lee 2021, est unc
0.3	1666.9	[NH4]+ (g) → NH3 (g) + H+ (g)	Δ_rH°(0 K) = 202.26 ± 0.8 kcal/mol	Puzzarini 2008
0.3	1669.8	[NH4]+ (g) + H2 (g) → [H3]+ (g) + NH3 (g)	Δ_rH°(0 K) = 102.61 ± 0.8 kcal/mol	Ruscic W1RO, Parthiban 2001, Ruscic W1U
0.3	1669.9	[NH4]+ (g) + H2 (g) → [H3]+ (g) + NH3 (g)	Δ_rH°(0 K) = 102.6 ± 0.8 kcal/mol	Parthiban 2001
0.3	1668.9	[NH4]+ (g) + H2O (g) → NH3 (g) + [H3O]+ (g)	Δ_rH°(0 K) = 38.9 ± 0.8 kcal/mol	Parthiban 2001
0.3	1668.8	[NH4]+ (g) + H2O (g) → NH3 (g) + [H3O]+ (g)	Δ_rH°(0 K) = 39.08 ± 0.8 kcal/mol	Ruscic W1RO, Parthiban 2001, Ruscic W1U
0.3	2672.9	[CH3NH3]+ (g) → CH3NH2 (g) + H+ (g)	Δ_rH°(0 K) = 213.41 ± 0.50 kcal/mol	Lee 2021, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [NH4]+ (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
19.0	Oxomethylium	[HCO]+ (g)	827.763	827.179	± 0.095	kJ/mol	29.01749 ± 0.00086	17030-74-9*0
18.9	Formyl	HCO (g)	41.388	41.762	± 0.094	kJ/mol	29.01804 ± 0.00086	2597-44-6*0
18.8	Formaldehyde	CH2O (g, triplet)	196.008	192.706	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*1
18.8	Formaldehyde	CH2O (g, ortho singlet)	-105.256	-109.222	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*22
18.8	Formaldehyde	CH2O (g, singlet)	-105.382	-109.223	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*2
18.8	Formaldehyde	CH2O (g, para singlet)	-105.382	-109.223	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*21
18.8	Formaldehyde	CH2O (g)	-105.382	-109.223	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*0
18.6	Formaldehyde cation	[CH2O]+ (g)	944.859	941.238	± 0.096	kJ/mol	30.02543 ± 0.00087	54288-05-0*0
14.6	Ammonia	NH3 (g)	-38.564	-45.556	± 0.029	kJ/mol	17.03056 ± 0.00022	7664-41-7*0
14.6	Azanylium	[NH3]+ (g)	944.273	937.319	± 0.029	kJ/mol	17.03001 ± 0.00022	19496-55-0*0

Most Influential reactions involving [NH4]+ (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
0.442	3100.9	CO (g) + [NH4]+ (g) → [HCO]+ (g) + NH3 (g)	Δ_rH°(0 K) = 259.89 ± 0.3 kJ/mol	Czako 2008
0.425	1666.8	[NH4]+ (g) → NH3 (g) + H+ (g)	Δ_rH°(0 K) = 846.40 ± 0.3 kJ/mol	Czako 2008
0.360	7424.2	[NH(CHCHCHCHCH)]+ (g) + NH3 (g) → N(CHCHCHCHCH) (g) + [NH4]+ (g)	Δ_rG°(350 K) = 80.5 ± 2.0 kJ/mol	Hunter 1998, Taft 1986, est unc
0.316	2673.11	[CH3NH3]+ (g) + NH3 (g) → CH3NH2 (g) + [NH4]+ (g)	Δ_rH°(0 K) = 11.30 ± 0.40 kcal/mol	Lee 2021, est unc
0.217	1671.1	NH4 (g) → [NH4]+ (g)	Δ_rH°(0 K) = 4.698 ± 0.010 eV	Signorell 1997a, Chen 2001, est unc
0.128	7424.7	[NH(CHCHCHCHCH)]+ (g) + NH3 (g) → N(CHCHCHCHCH) (g) + [NH4]+ (g)	Δ_rH°(0 K) = 18.58 ± 0.8 kcal/mol	Ruscic W1RO
0.104	7494.7	[CH3C(OH)CH3]+ (g) + NH3 (g) → CH3C(O)CH3 (g) + [NH4]+ (g)	Δ_rH°(0 K) = -9.19 ± 0.8 kcal/mol	Ruscic W1RO
0.082	7424.6	[NH(CHCHCHCHCH)]+ (g) + NH3 (g) → N(CHCHCHCHCH) (g) + [NH4]+ (g)	Δ_rH°(0 K) = 18.06 ± 1.0 kcal/mol	Ruscic CBS-n
0.082	7424.4	[NH(CHCHCHCHCH)]+ (g) + NH3 (g) → N(CHCHCHCHCH) (g) + [NH4]+ (g)	Δ_rH°(0 K) = 18.21 ± 1.0 kcal/mol	Ruscic G4
0.079	2673.10	[CH3NH3]+ (g) + NH3 (g) → CH3NH2 (g) + [NH4]+ (g)	Δ_rH°(0 K) = 11.10 ± 0.8 kcal/mol	Ruscic W1RO
0.070	7915.5	[NH2CO]+ (g) + NH3 (g) → HNCO (g) + [NH4]+ (g)	Δ_rH°(0 K) = -30.92 ± 0.8 kcal/mol	Ruscic W1RO
0.066	7494.4	[CH3C(OH)CH3]+ (g) + NH3 (g) → CH3C(O)CH3 (g) + [NH4]+ (g)	Δ_rH°(0 K) = -9.63 ± 1.0 kcal/mol	Ruscic G4
0.066	7494.6	[CH3C(OH)CH3]+ (g) + NH3 (g) → CH3C(O)CH3 (g) + [NH4]+ (g)	Δ_rH°(0 K) = -9.99 ± 1.0 kcal/mol	Ruscic CBS-n
0.066	7494.1	[CH3C(OH)CH3]+ (g) + NH3 (g) → CH3C(O)CH3 (g) + [NH4]+ (g)	Δ_rG°(550 K) = -6.9 ± 1 kcal/mol	Meot-Ner 1980
0.061	7424.1	[NH(CHCHCHCHCH)]+ (g) + NH3 (g) → N(CHCHCHCHCH) (g) + [NH4]+ (g)	Δ_rH°(0 K) = 0.82 ± 0.05 eV	Chyall 1995
0.057	7424.3	[NH(CHCHCHCHCH)]+ (g) + NH3 (g) → N(CHCHCHCHCH) (g) + [NH4]+ (g)	Δ_rH°(0 K) = 17.71 ± 1.2 kcal/mol	Ruscic G3X
0.050	2673.9	[CH3NH3]+ (g) + NH3 (g) → CH3NH2 (g) + [NH4]+ (g)	Δ_rH°(0 K) = 11.05 ± 1.0 kcal/mol	Ruscic CBS-n
0.050	2673.7	[CH3NH3]+ (g) + NH3 (g) → CH3NH2 (g) + [NH4]+ (g)	Δ_rH°(0 K) = 11.10 ± 1.0 kcal/mol	Ruscic G4
0.048	7424.5	[NH(CHCHCHCHCH)]+ (g) + NH3 (g) → N(CHCHCHCHCH) (g) + [NH4]+ (g)	Δ_rH°(0 K) = 17.50 ± 1.3 kcal/mol	Ruscic CBS-n
0.046	7494.3	[CH3C(OH)CH3]+ (g) + NH3 (g) → CH3C(O)CH3 (g) + [NH4]+ (g)	Δ_rH°(0 K) = -9.98 ± 1.2 kcal/mol	Ruscic G3X

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.