Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Acetamide

Formula: CH3C(O)NH2 (cr,l)

CAS RN: 60-35-5

ATcT ID: 60-35-5*500

SMILES: CC(=O)N

InChI: InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

InChIKey: DLFVBJFMPXGRIB-UHFFFAOYSA-N

Hills Formula: C2H5N1O1

2D Image:

Aliases: CH3C(O)NH2; Acetamide; Ethanamide; Methylformamide; Methylcarbylamine

Relative Molecular Mass: 59.0672 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-315.89	± 0.53	kJ/mol

Top contributors to the provenance of Δ_fH° of CH3C(O)NH2 (cr,l)

The 20 contributors listed below account only for 89.6% of the provenance of Δ_fH° of CH3C(O)NH2 (cr,l).
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
39.7	8140.1	2 CH3C(O)NH2 (cr,l) + 11/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) + N2 (g)	Δ_rH°(298.15 K) = -2372.06 ± 1.64 kJ/mol	Nurachmetov 1985, Nurakhmetov 1984
28.0	8140.2	2 CH3C(O)NH2 (cr,l) + 11/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) + N2 (g)	Δ_rH°(298.15 K) = -2369.18 ± 1.38 (×1.414) kJ/mol	Barnes 1975
3.5	8141.1	CH3C(O)NH2 (cr,l) → CH3C(O)NH2 (g)	Δ_rH°(298.15 K) = 78.66 ± 0.33 kJ/mol	Barnes 1975
1.2	8115.1	2 CH(O)NH2 (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) + N2 (g)	Δ_rH°(298.15 K) = -1142.8 ± 0.6 kJ/mol	Emelyanenko 2011
1.2	8139.1	CH3C(O)NH2 (g) → [CH3CO]+ (g) + NH2 (g)	Δ_rH°(0 K) = 11.183 ± 0.042 eV	Bodi 2019
1.2	8135.5	CH3C(O)NH2 (g) + CH3CH3 (g) → CH(O)NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 6.32 ± 0.85 kcal/mol	Ruscic W1RO
1.1	8136.5	CH3C(O)NH2 (g) + CH2CH2 (g) → CH(O)NH2 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 3.56 ± 0.85 kcal/mol	Ruscic W1RO
1.1	8134.5	CH3C(O)NH2 (g) + HC(O)OH (g, syn) → CH(O)NH2 (g) + CH3C(O)OH (g, syn)	Δ_rH°(0 K) = -1.43 ± 0.85 kcal/mol	Ruscic W1RO
1.0	8135.4	CH3C(O)NH2 (g) + CH3CH3 (g) → CH(O)NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 6.17 ± 0.90 kcal/mol	Ruscic CBS-n
1.0	8135.2	CH3C(O)NH2 (g) + CH3CH3 (g) → CH(O)NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 6.12 ± 0.90 kcal/mol	Ruscic G4
1.0	8135.1	CH3C(O)NH2 (g) + CH3CH3 (g) → CH(O)NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 6.24 ± 0.90 kcal/mol	Ruscic G3X
1.0	8138.8	CH3C(O)NH2 (g) → [NH2CO]+ (g) + CH3 (g)	Δ_rH°(0 K) = 11.052 ± 0.040 eV	Ruscic W1RO
1.0	8136.4	CH3C(O)NH2 (g) + CH2CH2 (g) → CH(O)NH2 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 3.33 ± 0.90 kcal/mol	Ruscic CBS-n
1.0	8136.1	CH3C(O)NH2 (g) + CH2CH2 (g) → CH(O)NH2 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 3.56 ± 0.90 kcal/mol	Ruscic G3X
1.0	8136.2	CH3C(O)NH2 (g) + CH2CH2 (g) → CH(O)NH2 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 3.40 ± 0.90 kcal/mol	Ruscic G4
0.9	8134.4	CH3C(O)NH2 (g) + HC(O)OH (g, syn) → CH(O)NH2 (g) + CH3C(O)OH (g, syn)	Δ_rH°(0 K) = -1.84 ± 0.90 kcal/mol	Ruscic CBS-n
0.9	8134.2	CH3C(O)NH2 (g) + HC(O)OH (g, syn) → CH(O)NH2 (g) + CH3C(O)OH (g, syn)	Δ_rH°(0 K) = -1.54 ± 0.90 kcal/mol	Ruscic G4
0.9	8134.1	CH3C(O)NH2 (g) + HC(O)OH (g, syn) → CH(O)NH2 (g) + CH3C(O)OH (g, syn)	Δ_rH°(0 K) = -1.70 ± 0.90 kcal/mol	Ruscic G3X
0.9	8116.1	CH(O)NH2 (cr,l) → CH(O)NH2 (g)	Δ_rH°(298.15 K) = 62.2 ± 0.3 kJ/mol	Emelyanenko 2011
0.8	8135.3	CH3C(O)NH2 (g) + CH3CH3 (g) → CH(O)NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 6.26 ± 1.00 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3C(O)NH2 (cr,l)

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
83.6	Acetamide	CH3C(O)NH2 (g)	-219.62	-237.13	± 0.56	kJ/mol	59.0672 ± 0.0017	60-35-5*0
19.9	Formamide	CH(O)NH2 (g)	-178.64	-189.00	± 0.34	kJ/mol	45.04066 ± 0.00088	75-12-7*0
13.8	Formamide	CH(O)NH2 (cr,l)		-251.05	± 0.28	kJ/mol	45.04066 ± 0.00088	75-12-7*500
11.5	2-Butanone	CH3CH2C(O)CH3 (g)	-216.83	-238.28	± 0.79	kJ/mol	72.1057 ± 0.0033	78-93-3*0
11.2	2-Butanone	CH3CH2C(O)CH3 (cr,l)	-267.71	-273.20	± 0.79	kJ/mol	72.1057 ± 0.0033	78-93-3*500
10.2	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.669	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
9.8	Water	H2O (cr,l)	-286.273	-285.801	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
9.8	Water	H2O (l)		-285.801	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
9.8	Oxonium	[H3O]+ (aq)		-285.801	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
9.8	Water	H2O (l, eq.press.)		-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589

Most Influential reactions involving CH3C(O)NH2 (cr,l)

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
0.879	8141.1	CH3C(O)NH2 (cr,l) → CH3C(O)NH2 (g)	Δ_rH°(298.15 K) = 78.66 ± 0.33 kJ/mol	Barnes 1975
0.403	8140.1	2 CH3C(O)NH2 (cr,l) + 11/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) + N2 (g)	Δ_rH°(298.15 K) = -2372.06 ± 1.64 kJ/mol	Nurachmetov 1985, Nurakhmetov 1984
0.284	8140.2	2 CH3C(O)NH2 (cr,l) + 11/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) + N2 (g)	Δ_rH°(298.15 K) = -2369.18 ± 1.38 (×1.414) kJ/mol	Barnes 1975
0.037	8141.4	CH3C(O)NH2 (cr,l) → CH3C(O)NH2 (g)	Δ_rH°(298.15 K) = 19.2 ± 0.3 (×1.269) kcal/mol	Morawetz 1971, Wadso 1965
0.002	8140.3	2 CH3C(O)NH2 (cr,l) + 11/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) + N2 (g)	Δ_rH°(298.15 K) = -569.56 ± 5 kcal/mol	Ciocazanu 1976, est unc

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.