Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
AcetaldehydeCH3CHO (g)CC=O-154.97-165.45± 0.28kJ/mol44.0526 ±
0.0017		75-07-0*0

Representative Geometry of CH3CHO (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of CH3CHO (g)

The 20 contributors listed below account only for 56.0% of the provenance of ΔfH° of CH3CHO (g).
A total of 168 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
24.92762.1 CH3CHO (g) + H2 (g) → CH3CH2OH (g) ΔrH°(355.15 K) = -16.752 ± 0.100 kcal/molDolliver 1938, note unc
4.32755.11 CH3CHO (g) → 2 C (g) + O (g) + 4 H (g) ΔrH°(0 K) = 642.58 ± 0.30 kcal/molKarton 2011
4.12665.2 CH3CH2OH (l) + 3 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) ΔrH°(303.15 K) = -1367.06 ± 0.26 kJ/molChao 1965, mw conversion
2.82906.9 O(CH2CH2) (g) → CH3CHO (g) ΔrH°(0 K) = -27.56 ± 0.25 kcal/molKarton 2011
2.42768.1 CH3CHO (g) + OH (g) → C2H4 (g) + HO2 (g) ΔrH°(0 K) = 46.36 ± 0.4 kcal/molWilke 2008, est unc
2.32910.2 O(CH2CH2) (g) + 5/2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -312.15 ± 0.14 kcal/molPell 1965, as quoted by Cox 1970
1.92906.10 O(CH2CH2) (g) → CH3CHO (g) ΔrH°(0 K) = -27.37 ± 0.3 kcal/molWilke 2008, est unc
1.3117.2 1/2 O2 (g) + H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
1.34089.1 (CH3CO)2 (cr,l) → (CH3CO)2 (g) ΔrH°(298.15 K) = 9.25 ± 0.25 kcal/molNicholson 1954
1.22755.10 CH3CHO (g) → 2 C (g) + O (g) + 4 H (g) ΔrH°(0 K) = 642.52 ± 0.56 kcal/molKarton 2011
1.12906.8 O(CH2CH2) (g) → CH3CHO (g) ΔrH°(0 K) = -27.55 ± 0.40 kcal/molKarton 2011
1.03175.3 2 CH3C(O)Cl (g) + H2CO (g) → 2 CH3CHO (g) + COCl2 (g) ΔrH°(0 K) = 9.85 ± 1.1 kcal/molRuscic G3X
0.94047.1 CH3C(O)CH3 (g) + H2CO (g) → 2 CH3CHO (g) ΔrH°(0 K) = -0.86 ± 1.2 kcal/molRuscic G3B3
0.94047.2 CH3C(O)CH3 (g) + H2CO (g) → 2 CH3CHO (g) ΔrH°(0 K) = -0.83 ± 1.2 kcal/molRuscic G3
0.92824.4 CH3CO (g) + HBr (g) → CH3CHO (g) + Br (g) ΔrG°(298.15 K) = 0.199 ± 0.250 kJ/molKovacs 2005, Atkinson 1999, 3rd Law
0.81757.1 CH3CH2 (g) + O2 (g) → CH3CHO (g) + OH (g) ΔrH°(0 K) = -60.10 ± 0.6 (×1.139) kcal/molWilke 2008, est unc
0.83175.2 2 CH3C(O)Cl (g) + H2CO (g) → 2 CH3CHO (g) + COCl2 (g) ΔrH°(0 K) = 10.13 ± 1.2 kcal/molRuscic G3
0.83175.1 2 CH3C(O)Cl (g) + H2CO (g) → 2 CH3CHO (g) + COCl2 (g) ΔrH°(0 K) = 9.86 ± 1.2 kcal/molRuscic G3B3
0.73175.5 2 CH3C(O)Cl (g) + H2CO (g) → 2 CH3CHO (g) + COCl2 (g) ΔrH°(0 K) = 10.01 ± 1.3 kcal/molRuscic CBS-n
0.63174.7 CH3C(O)Cl (g) → CH3CO (g) + Cl (g) ΔrH°(0 K) = 83.42 ± 0.6 kcal/molTang 2008, est unc

Top 10 species with enthalpies of formation correlated to the ΔfH° of CH3CHO (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
98.8 Acetaldehyde cation[CH3CHO]+ (g)CC=[O+]832.02822.04± 0.29kJ/mol44.0520 ±
0.0017		36505-03-0*0
84.7 AcetaldehydeCH3CHO (cr,l)CC=O-186.95-191.67± 0.33kJ/mol44.0526 ±
0.0017		75-07-0*500
67.3 AcetylCH3CO (g)C[C]=O-3.31-9.97± 0.37kJ/mol43.0446 ±
0.0016		3170-69-2*0
33.8 EthanolCH3CH2OH (g)CCO-216.89-234.61± 0.21kJ/mol46.0684 ±
0.0017		64-17-5*0
33.4 EthanolCH3CH2OH (l)CCO-269.31-277.07± 0.21kJ/mol46.0684 ±
0.0017		64-17-5*500
27.4 OxiraneO(CH2CH2) (g)C1OC1-40.00-52.54± 0.38kJ/mol44.0526 ±
0.0017		75-21-8*0
23.0 2,3-Butanedione(CH3CO)2 (g)CC(=O)C(=O)C-309.88-326.44± 0.78kJ/mol86.0892 ±
0.0033		431-03-8*0
18.2 1-Hydroxyethylium[CH3CHOH]+ (g)C[CH+]O609.14594.72± 0.39kJ/mol45.0600 ±
0.0017		18682-96-7*0
18.2 1-Hydroxyethylium[CH3CHOH]+ (g, anti)C[CH+]O609.14594.72± 0.39kJ/mol45.0600 ±
0.0017		18682-96-7*1
17.8 Vinyl alcoholCH2CHOH (g, syn)C=CO-112.55-123.86± 0.84kJ/mol44.0526 ±
0.0017		557-75-5*1

Most Influential reactions involving CH3CHO (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
0.8852824.4 CH3CO (g) + HBr (g) → CH3CHO (g) + Br (g) ΔrG°(298.15 K) = 0.199 ± 0.250 kJ/molKovacs 2005, Atkinson 1999, 3rd Law
0.4922756.2 CH3CHO (g) → [CH3CHO]+ (g) ΔrH°(0 K) = 82508 ± 5 cm-1Knowles 1974
0.4922756.1 CH3CHO (g) → [CH3CHO]+ (g) ΔrH°(0 K) = 82505 ± 5 cm-1Walsh 1946
0.4662762.1 CH3CHO (g) + H2 (g) → CH3CH2OH (g) ΔrH°(355.15 K) = -16.752 ± 0.100 kcal/molDolliver 1938, note unc
0.4372769.4 CH3CHO (cr,l) → CH3CHO (g) ΔrH°(294.15 K) = 6.307 ± 0.063 kcal/molColeman 1949, note unc
0.1902769.2 CH3CHO (cr,l) → CH3CHO (g) ΔrH°(298.15 K) = 26.11 ± 0.40 kJ/molNBS Tables 1989
0.1462906.9 O(CH2CH2) (g) → CH3CHO (g) ΔrH°(0 K) = -27.56 ± 0.25 kcal/molKarton 2011
0.1122769.1 CH3CHO (cr,l) → CH3CHO (g) ΔrH°(298.15 K) = 26.12 ± 0.52 kJ/molMajer 1985, Coleman 1949
0.1012906.10 O(CH2CH2) (g) → CH3CHO (g) ΔrH°(0 K) = -27.37 ± 0.3 kcal/molWilke 2008, est unc
0.0922759.2 [CH3CHO]- (g) → CH3CHO (g) ΔrH°(0 K) = -1.001 ± 0.082 eVRuscic G3B3
0.0852759.3 [CH3CHO]- (g) → CH3CHO (g) ΔrH°(0 K) = -1.014 ± 0.085 eVRuscic G3
0.0852759.4 [CH3CHO]- (g) → CH3CHO (g) ΔrH°(0 K) = -0.996 ± 0.085 eVRuscic G3X
0.0812769.6 CH3CHO (cr,l) → CH3CHO (g) ΔrH°(287.84 K) = 26.50 ± 0.61 kJ/molColes 1950, Alexander 1941, Prausnitz 1960, ThermoData 2004
0.0762759.7 [CH3CHO]- (g) → CH3CHO (g) ΔrH°(0 K) = -1.025 ± 0.090 eVRuscic CBS-n
0.0732759.6 [CH3CHO]- (g) → CH3CHO (g) ΔrH°(0 K) = -0.969 ± 0.092 eVRuscic CBS-n
0.0653966.5 C6H5C(O)H (g) + C2H6 (g) → C6H5CH3 (g) + CH3CHO (g) ΔrH°(0 K) = 1.25 ± 0.85 kcal/molRuscic W1RO
0.0593964.5 C6H5C(O)H (g) + CH4 (g) → C6H6 (g) + CH3CHO (g) ΔrH°(0 K) = 7.06 ± 0.9 kcal/molRuscic W1RO
0.0583966.2 C6H5C(O)H (g) + C2H6 (g) → C6H5CH3 (g) + CH3CHO (g) ΔrH°(0 K) = 1.20 ± 0.90 kcal/molRuscic G4
0.0583966.1 C6H5C(O)H (g) + C2H6 (g) → C6H5CH3 (g) + CH3CHO (g) ΔrH°(0 K) = 1.59 ± 0.90 kcal/molRuscic G3X
0.0583966.4 C6H5C(O)H (g) + C2H6 (g) → C6H5CH3 (g) + CH3CHO (g) ΔrH°(0 K) = 1.58 ± 0.90 kcal/molRuscic CBS-n
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 21st 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. 1.122 of the Thermochemical Network (2016); available at ATcT.anl.gov
4   B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5   S. J. Klippenstein, L. B. Harding, and B. Ruscic,
Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.
J. Phys. Chem. A 121, 6580-6602 (2017) [DOI: 10.1021/acs.jpca.7b05945]
6   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]
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 [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.