Selected ATcT [1, 2] enthalpy of formation based on version 1.122e of the Thermochemical Network [3] This version of ATcT results was generated from an expansion of version 1.122d [4] to include chemical species related to methyl acetate and methyl formate [5].
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| Species Name |
Formula |
Image |
ΔfH°(0 K) |
ΔfH°(298.15 K) |
Uncertainty |
Units |
Relative
Molecular
Mass |
ATcT ID |
| Ammonium | [NH4]+ (aq) | ![[NH4+]](../images/301.png) | | -133.075 | ± 0.056 | kJ/mol | 18.03795 ±
0.00029 | 14798-03-9*800 |
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Top contributors to the provenance of ΔfH° of [NH4]+ (aq)The 16 contributors listed below account for 90.6% of the provenance of ΔfH° of [NH4]+ (aq).
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.
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Contribution
(%) | TN
ID | Reaction | Measured Quantity | Reference | | 33.0 | 1435.1 | NH3 (g) → NH3 (aq, undissoc) | ΔrH°(298.15 K) = -8.448 ± 0.015 kcal/mol | Vanderzee 1972 | | 11.7 | 1382.1 | 1/2 N2 (g) + 3/2 H2 (g) → NH3 (g) | ΔrH°(298.15 K) = -10.885 ± 0.010 kcal/mol | Larson 1923, Vanderzee 1972 | | 8.2 | 1435.2 | NH3 (g) → NH3 (aq, undissoc) | ΔrH°(298.15 K) = -8.456 ± 0.030 kcal/mol | Stavaley 1971, Vanderzee 1972, as quoted by CODATA Key Vals | | 8.2 | 1435.7 | NH3 (g) → NH3 (aq, undissoc) | ΔrH°(298.15 K) = -8.456 ± 0.030 kcal/mol | Staveley 1971, Vanderzee 1972 | | 5.9 | 1381.5 | 1/2 N2 (g) + 3/2 H2 (g) → NH3 (g) | ΔrH°(298.15 K) = -10.875 ± 0.014 kcal/mol | Schulz 1966, Vanderzee 1972 | | 5.8 | 1441.1 | [NH4]+ (aq) → NH3 (aq, undissoc) + H+ (aq) | ΔrG°(298.15 K) = 52.771 ± 0.020 kJ/mol | Bates 1950, Bates 1949, Bates 1943, Bates 1946 | | 4.4 | 1444.1 | N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq) | ΔrH°(298.15 K) = 141.292 ± 0.119 kcal/mol | Vanderzee 1972c | | 2.9 | 1435.3 | NH3 (g) → NH3 (aq, undissoc) | ΔrH°(298.15 K) = -8.442 ± 0.050 kcal/mol | Thomsen 1873, Vanderzee 1972 | | 2.4 | 1381.4 | 1/2 N2 (g) + 3/2 H2 (g) → NH3 (g) | ΔrH°(298.15 K) = -10.910 ± 0.015 (×1.445) kcal/mol | Larson 1924, Vanderzee 1972 | | 1.9 | 1443.1 | NH3 (g) + HON(O)O (aq) → [NH4]+ (aq) + [ON(O)O]- (aq) | ΔrH°(298.15 K) = -87.23 ± 0.25 (×1.164) kJ/mol | Becker 1934, Vanderzee 1972a, as quoted by CODATA Key Vals | | 1.1 | 1440.3 | (NH4)NO3 (cr,l) → N2 (g) + 1/2 O2 (g) + 2 H2O (cr,l) | ΔrH°(293.65 K) = -49.44 ± 0.06 kcal/mol | Becker 1934 | | 1.0 | 1444.3 | N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq) | ΔrH°(298.15 K) = 141.226 ± 0.239 kcal/mol | Becker 1934, as quoted by CODATA Key Vals | | 0.9 | 1441.5 | [NH4]+ (aq) → NH3 (aq, undissoc) + H+ (aq) | ΔrG°(298.15 K) = 52.732 ± 0.050 kJ/mol | Everett 1954, Olofsson 1975a, as quoted by CODATA Key Vals | | 0.8 | 1437.6 | (NH4)Cl (cr) → NH3 (g) + HCl (g) | ΔrH°(298.15 K) = 42.20 ± 0.06 (×1.719) kcal/mol | Braune 1928, JANAF 3, 3rd Law | | 0.8 | 1382.8 | 1/2 N2 (g) + 3/2 H2 (g) → NH3 (g) | ΔrG°(635 K) = 20.084 ± 0.157 kJ/mol | Schulz 1966, 3rd Law | | 0.7 | 1435.4 | NH3 (g) → NH3 (aq, undissoc) | ΔrH°(298.15 K) = -8.475 ± 0.100 kcal/mol | Baud 1909, Vanderzee 1972 |
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Top 10 species with enthalpies of formation correlated to the ΔfH° of [NH4]+ (aq) |
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.
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Correlation
Coefficent
(%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative
Molecular
Mass | ATcT ID | | 94.6 | Ammonia | NH3 (aq, undissoc) |  | | -80.886 | ± 0.053 | kJ/mol | 17.03056 ±
0.00022 | 7664-41-7*1000 | | 88.0 | Ammonium chloride | (NH4)Cl (cr) | ![[NH4+].[Cl-]](../images/1025.png) | -311.556 | -314.718 | ± 0.063 | kJ/mol | 53.49120 ±
0.00095 | 12125-02-9*510 | | 85.9 | Ammonium hydroxide | NH4OH (aq, undissoc) | ![[NH4+].[OH-]](../images/1291.png) | | -366.715 | ± 0.062 | kJ/mol | 35.04584 ±
0.00047 | 1336-21-6*1000 | | 49.2 | Ammonia | NH3 (g) |  | -38.565 | -45.557 | ± 0.030 | kJ/mol | 17.03056 ±
0.00022 | 7664-41-7*0 | | 49.2 | Azanylium | [NH3]+ (g) | ![[NH3+]](../images/734.png) | 944.272 | 937.318 | ± 0.030 | kJ/mol | 17.03001 ±
0.00022 | 19496-55-0*0 | | 34.8 | Ammonium bromide | (NH4)Br (cr) | ![[NH4+].[Br-]](../images/1036.png) | -253.73 | -270.31 | ± 0.16 | kJ/mol | 97.9425 ±
0.0010 | 12124-97-9*510 | | 17.1 | Ammonium nitrate | (NH4)NO3 (cr,l) | ![[NH4+].O=[N+]([O-])[O-]](../images/645.png) | -350.29 | -365.26 | ± 0.18 | kJ/mol | 80.04344 ±
0.00095 | 6484-52-2*500 | | -13.4 | Nitric acid | HON(O)O (aq, 1000 H2O) | [O-]](../images/764.png) | | -206.32 | ± 0.18 | kJ/mol | 63.01288 ±
0.00091 | 7697-37-2*839 | | -13.4 | Nitrate | [ON(O)O]- (aq) | [O-]](../images/885.png) | | -206.64 | ± 0.18 | kJ/mol | 62.00549 ±
0.00090 | 14797-55-8*800 | | -13.4 | Nitric acid | HON(O)O (aq) | [O-]](../images/334.png) | | -206.64 | ± 0.18 | kJ/mol | 63.01288 ±
0.00091 | 7697-37-2*800 |
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Most Influential reactions involving [NH4]+ (aq)Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.
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Influence
Coefficient | TN
ID | Reaction | Measured Quantity | Reference | | 0.951 | 1445.5 | (NH4)Cl (cr) → [NH4]+ (aq) + Cl- (aq) | ΔrG°(298.15 K) = -7.092 ± 0.020 kJ/mol | CODATA Key Vals | | 0.897 | 1447.2 | (NH4)NO3 (cr,l) → [NH4]+ (aq) + [ON(O)O]- (aq) | ΔrH°(298.15 K) = 25.544 ± 0.030 kJ/mol | Vanderzee 1980, Vanderzee 1980a, as quoted by CODATA Key Vals | | 0.795 | 1441.1 | [NH4]+ (aq) → NH3 (aq, undissoc) + H+ (aq) | ΔrG°(298.15 K) = 52.771 ± 0.020 kJ/mol | Bates 1950, Bates 1949, Bates 1943, Bates 1946 | | 0.785 | 1446.5 | (NH4)Br (cr) → [NH4]+ (aq) + Br- (aq) | ΔrG°(298.15 K) = -7.849 ± 0.040 kJ/mol | CODATA Key Vals | | 0.199 | 1446.3 | (NH4)Br (cr) → [NH4]+ (aq) + Br- (aq) | ΔrG°(298.15 K) = -1.883 ± 0.019 kcal/mol | Shults 1966, Stephenson 1968, est unc | | 0.127 | 1441.5 | [NH4]+ (aq) → NH3 (aq, undissoc) + H+ (aq) | ΔrG°(298.15 K) = 52.732 ± 0.050 kJ/mol | Everett 1954, Olofsson 1975a, as quoted by CODATA Key Vals | | 0.068 | 1444.1 | N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq) | ΔrH°(298.15 K) = 141.292 ± 0.119 kcal/mol | Vanderzee 1972c | | 0.053 | 1447.3 | (NH4)NO3 (cr,l) → [NH4]+ (aq) + [ON(O)O]- (aq) | ΔrH°(298.15 K) = 25.418 ± 0.030 (×4.088) kJ/mol | Medvedev 1978, as quoted by CODATA Key Vals | | 0.027 | 1443.1 | NH3 (g) + HON(O)O (aq) → [NH4]+ (aq) + [ON(O)O]- (aq) | ΔrH°(298.15 K) = -87.23 ± 0.25 (×1.164) kJ/mol | Becker 1934, Vanderzee 1972a, as quoted by CODATA Key Vals | | 0.027 | 1442.2 | NH3 (aq, undissoc) + H2O (cr,l) → [NH4]+ (aq) + [OH]- (aq) | ΔrH°(298.15 K) = 0.865 ± 0.030 kcal/mol | Pitzer 1937 | | 0.022 | 1441.2 | [NH4]+ (aq) → NH3 (aq, undissoc) + H+ (aq) | ΔrH°(298.15 K) = 52.201 ± 0.118 kJ/mol | Bates 1950, Bates 1949, Bates 1943, Bates 1946 | | 0.022 | 1445.4 | (NH4)Cl (cr) → [NH4]+ (aq) + Cl- (aq) | ΔrH°(298.15 K) = 3.533 ± 0.015 (×2.089) kcal/mol | Parker 1965, as quoted by CODATA Key Vals | | 0.020 | 1447.1 | (NH4)NO3 (cr,l) → [NH4]+ (aq) + [ON(O)O]- (aq) | ΔrH°(298.15 K) = 25.49 ± 0.20 kJ/mol | Becker 1934, Parker 1965, as quoted by CODATA Key Vals | | 0.017 | 1444.3 | N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq) | ΔrH°(298.15 K) = 141.226 ± 0.239 kcal/mol | Becker 1934, as quoted by CODATA Key Vals | | 0.013 | 1445.1 | (NH4)Cl (cr) → [NH4]+ (aq) + Cl- (aq) | ΔrH°(298.15 K) = 3.542 ± 0.005 (×8.175) kcal/mol | Vanderzee 1972a | | 0.008 | 1442.3 | NH3 (aq, undissoc) + H2O (cr,l) → [NH4]+ (aq) + [OH]- (aq) | ΔrH°(298.15 K) = 0.920 ± 0.010 (×5.417) kcal/mol | Vanderzee 1972a | | 0.008 | 1447.6 | (NH4)NO3 (cr,l) → [NH4]+ (aq) + [ON(O)O]- (aq) | ΔrG°(298.15 K) = -6.068 ± 0.080 (×3.914) kJ/mol | CODATA Key Vals | | 0.007 | 1444.2 | N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq) | ΔrH°(298.15 K) = 141.110 ± 0.369 kcal/mol | Vanderzee 1972c | | 0.005 | 1442.1 | NH3 (aq, undissoc) + H2O (cr,l) → [NH4]+ (aq) + [OH]- (aq) | ΔrH°(298.15 K) = 0.800 ± 0.030 (×2.229) kcal/mol | Pitzer 1937, Vanderzee 1972a | | 0.005 | 1447.4 | (NH4)NO3 (cr,l) → [NH4]+ (aq) + [ON(O)O]- (aq) | ΔrH°(298.15 K) = 25.86 ± 0.40 kJ/mol | Krestov 1972, as quoted by CODATA Key Vals |
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References (for your convenience, also available in RIS and BibTex format)
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1
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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]
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2
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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 21st Century.
J. Phys. Conf. Ser. 16, 561-570 (2005)
[DOI: 10.1088/1742-6596/16/1/078]
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3
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B. Ruscic and D. H. Bross,
Active Thermochemical Tables (ATcT) values based on ver. 1.122e of the Thermochemical Network, Argonne National Laboratory (2019); available at ATcT.anl.gov |
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4
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L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton,
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules.
J. Chem. Theory Comput. 13, 1044-1056 (2017)
[DOI: 10.1021/acs.jctc.6b00970]
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5
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J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison,
Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate.
J. Chem. Phys. A 121, 4658-4677 (2017)
[DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
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6
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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]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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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.
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Website Functionality Credits
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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/.
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Acknowledgement
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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.
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