Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Ethylamine

Formula: CH3CH2NH2 (g)

CAS RN: 75-04-7

ATcT ID: 75-04-7*0

SMILES: CCN

InChI: InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3

InChIKey: QUSNBJAOOMFDIB-UHFFFAOYSA-N

Hills Formula: C2H7N1

2D Image:

Aliases: CH3CH2NH2; Ethylamine; Ethanamine; Monoethylamine; Aminoethane; 1-Aminoethane; Aethylamine; UN 1036; UN 2270; C2H5NH2; NH2CH2CH3

Relative Molecular Mass: 45.0837 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-28.11	-49.88	± 0.46	kJ/mol

3D Image of CH3CH2NH2 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3CH2NH2 (g)

The 20 contributors listed below account only for 53.8% of the provenance of Δ_fH° of CH3CH2NH2 (g).
A total of 142 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
9.3	7812.1	CH3CH2NH2 (g) → [CH2NH2]+ (g) + CH3 (g)	Δ_rH°(0 K) = 9.754 ± 0.008 eV	Bodi 2006a
7.2	7816.6	CH3CH2NH2 (g) + H2O (g) → CH3CH2OH (g) + NH3 (g)	Δ_rH°(0 K) = 11.12 ± 1.60 kJ/mol	Klippenstein 2017
6.8	7815.6	CH3CH2NH2 (g) + CH3CH3 (g) → CH3NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 7.50 ± 1.50 kJ/mol	Klippenstein 2017
5.4	7814.6	CH3CH2NH2 (g) → (CH3)2NH (g)	Δ_rH°(0 K) = 33.69 ± 1.50 kJ/mol	Klippenstein 2017
4.9	7811.1	2 CH4 (g) + NH3 (g) → CH3CH2NH2 (g) + 2 H2 (g)	Δ_rH°(0 K) = 143.53 ± 2.00 kJ/mol	Klippenstein 2017
4.1	2551.1	CH3NH2 (g) → [CH2NH2]+ (g) + H (g)	Δ_rH°(0 K) = 10.228 ± 0.008 eV	Bodi 2006
1.4	7867.1	2 CH3CH2CH2NH2 (cr,l) + 21/2 O2 (g) → 6 CO2 (g) + 9 H2O (cr,l) + N2 (g)	Δ_rH°(298.15 K) = -1130.58 ± 0.20 kcal/mol	Smith 1967a, est unc
1.2	7815.5	CH3CH2NH2 (g) + CH3CH3 (g) → CH3NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.87 ± 0.85 kcal/mol	Ruscic W1RO
1.2	4902.1	2 (CH3)2NH (l) + 15/2 O2 (g) → 4 CO2 (g) + 7 H2O (cr,l) + N2 (g)	Δ_rH°(298.15 K) = -833.42 ± 0.20 kcal/mol	Jaffe 1970, Cox 1970, as quoted by Cox 1970
1.1	7864.5	CH3CH2CH2NH2 (g) + CH3CH3 (g) → CH3CH2NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.11 ± 0.85 kcal/mol	Ruscic W1RO
1.1	7817.5	CH3CH2NH2 (g) + CH3OH (g) → CH3NH2 (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -1.17 ± 0.85 kcal/mol	Ruscic W1RO
1.1	7873.5	CH3CH(CH3)NH2 (g) + CH3CH3 (g) → CH3CH2CH3 (g) + CH3CH2NH2 (g)	Δ_rH°(0 K) = 3.49 ± 0.9 kcal/mol	Ruscic W1RO
1.0	7815.1	CH3CH2NH2 (g) + CH3CH3 (g) → CH3NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.91 ± 0.90 kcal/mol	Ruscic G3X
1.0	7815.4	CH3CH2NH2 (g) + CH3CH3 (g) → CH3NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.80 ± 0.90 kcal/mol	Ruscic CBS-n
1.0	7815.2	CH3CH2NH2 (g) + CH3CH3 (g) → CH3NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 1.86 ± 0.90 kcal/mol	Ruscic G4
1.0	7864.2	CH3CH2CH2NH2 (g) + CH3CH3 (g) → CH3CH2NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.09 ± 0.90 kcal/mol	Ruscic G4
1.0	7864.1	CH3CH2CH2NH2 (g) + CH3CH3 (g) → CH3CH2NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.08 ± 0.90 kcal/mol	Ruscic G3X
1.0	7864.4	CH3CH2CH2NH2 (g) + CH3CH3 (g) → CH3CH2NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.19 ± 0.90 kcal/mol	Ruscic CBS-n
1.0	7866.5	CH3CH2CH2NH2 (g) + CH3CH2OH (g) → CH3CH2NH2 (g) + CH3CH2CH2OH (g)	Δ_rH°(0 K) = 0.14 ± 0.85 kcal/mol	Ruscic W1RO
1.0	7817.1	CH3CH2NH2 (g) + CH3OH (g) → CH3NH2 (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -1.27 ± 0.90 kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2NH2 (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
67.3	Ethylamine	CH3CH2NH2 (cr,l)		-76.88	± 0.68	kJ/mol	45.0837 ± 0.0017	75-04-7*500
54.1	Ethylamidogen anion	[CH3CH2NH]- (g)	106.47	88.82	± 0.82	kJ/mol	44.0763 ± 0.0017	54448-40-7*0
41.1	Aminomethylium	[CH2NH2]+ (g)	763.55	751.58	± 0.53	kJ/mol	30.04865 ± 0.00085	488821-23-4*0
38.4	2-Aminoethyl	CH2CH2NH2 (g)	174.30	157.83	± 0.82	kJ/mol	44.0758 ± 0.0017	4422-53-1*0
34.8	1-Aminoethyl	CH3CHNH2 (g)	133.17	116.39	± 0.94	kJ/mol	44.0758 ± 0.0017	30208-36-7*0
34.8	Ethylamidogen	CH3CH2NH (g)	166.57	150.44	± 0.95	kJ/mol	44.0758 ± 0.0017	41084-92-8*0
28.3	Ethylammoniumyl	[CH3CH2NH2]+ (g)	827.5	807.5	± 1.6	kJ/mol	45.0832 ± 0.0017	41857-50-5*0
26.8	Dimethylamine	(CH3)2NH (g)	4.21	-17.43	± 0.40	kJ/mol	45.0837 ± 0.0017	124-40-3*0
26.7	(Methylamino)methyl	CH3NHCH2 (g)	168.53	152.08	± 0.69	kJ/mol	44.0758 ± 0.0017	31277-24-4*0
25.8	Methylamine	CH3NH2 (g)	-6.54	-21.25	± 0.23	kJ/mol	31.05714 ± 0.00088	74-89-5*0

Most Influential reactions involving CH3CH2NH2 (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
1.000	7819.1	CH3CH2NH2 (cr,l) → CH3CH2NH2 (g)	Δ_rH°(298.15 K) = 27.0 ± 0.5 kJ/mol	Bittrich 1962, as quoted by Cox 1970
0.570	7809.1	CH3CH2NH2 (g) → [CH3CH2NH2]+ (g)	Δ_rH°(0 K) = 8.86 ± 0.02 eV	Watanabe 1957a
0.559	7861.1	CH3CH2NH2 (g) + H- (g) → [CH3CH2NH]- (g) + H2 (g)	Δ_rG°(296 K) = -2.56 ± 0.22 kcal/mol	MacKay 1976, note unc2
0.475	7812.1	CH3CH2NH2 (g) → [CH2NH2]+ (g) + CH3 (g)	Δ_rH°(0 K) = 9.754 ± 0.008 eV	Bodi 2006a
0.222	7860.1	CH3CH2NH2 (g) + [NH2]- (g) → [CH3CH2NH]- (g) + NH3 (g)	Δ_rG°(296 K) = -4.22 ± 0.36 kcal/mol	MacKay 1976, note unc2
0.142	7809.6	CH3CH2NH2 (g) → [CH3CH2NH2]+ (g)	Δ_rH°(0 K) = 8.881 ± 0.040 eV	Ruscic W1RO
0.118	7814.6	CH3CH2NH2 (g) → (CH3)2NH (g)	Δ_rH°(0 K) = 33.69 ± 1.50 kJ/mol	Klippenstein 2017
0.094	7815.6	CH3CH2NH2 (g) + CH3CH3 (g) → CH3NH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 7.50 ± 1.50 kJ/mol	Klippenstein 2017
0.087	7816.6	CH3CH2NH2 (g) + H2O (g) → CH3CH2OH (g) + NH3 (g)	Δ_rH°(0 K) = 11.12 ± 1.60 kJ/mol	Klippenstein 2017
0.082	7881.5	CH3CH2NHCH3 (g) + NH3 (g) → CH3CH2NH2 (g) + CH3NH2 (g)	Δ_rH°(0 K) = 4.92 ± 0.85 kcal/mol	Ruscic W1RO
0.073	7881.2	CH3CH2NHCH3 (g) + NH3 (g) → CH3CH2NH2 (g) + CH3NH2 (g)	Δ_rH°(0 K) = 5.08 ± 0.90 kcal/mol	Ruscic G4
0.073	7881.4	CH3CH2NHCH3 (g) + NH3 (g) → CH3CH2NH2 (g) + CH3NH2 (g)	Δ_rH°(0 K) = 5.26 ± 0.90 kcal/mol	Ruscic CBS-n
0.073	7881.1	CH3CH2NHCH3 (g) + NH3 (g) → CH3CH2NH2 (g) + CH3NH2 (g)	Δ_rH°(0 K) = 5.18 ± 0.90 kcal/mol	Ruscic G3X
0.067	7840.5	CH3CH2NH2 (g) + CH3CHCH3 (g) → CH3CHNH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = -6.27 ± 0.85 kcal/mol	Ruscic W1RO
0.067	7854.5	CH3CH2NH2 (g) + CH3NH (g) → CH3CH2NH (g) + CH3NH2 (g)	Δ_rH°(0 K) = 0.04 ± 0.85 kcal/mol	Ruscic W1RO
0.060	7840.1	CH3CH2NH2 (g) + CH3CHCH3 (g) → CH3CHNH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = -6.31 ± 0.90 kcal/mol	Ruscic G3X
0.060	7840.2	CH3CH2NH2 (g) + CH3CHCH3 (g) → CH3CHNH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = -6.25 ± 0.90 kcal/mol	Ruscic G4
0.060	7840.4	CH3CH2NH2 (g) + CH3CHCH3 (g) → CH3CHNH2 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = -6.71 ± 0.90 kcal/mol	Ruscic CBS-n
0.060	7854.2	CH3CH2NH2 (g) + CH3NH (g) → CH3CH2NH (g) + CH3NH2 (g)	Δ_rH°(0 K) = -0.24 ± 0.90 kcal/mol	Ruscic G4
0.060	7854.1	CH3CH2NH2 (g) + CH3NH (g) → CH3CH2NH (g) + CH3NH2 (g)	Δ_rH°(0 K) = 0.09 ± 0.90 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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.