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].

Isoformyl

Formula: COH (g)

CAS RN: 71080-92-7

ATcT ID: 71080-92-7*0

SMILES: [C]O

InChI: InChI=1S/CHO/c1-2/h2H

InChIKey: ADSJRDYXKYXFKM-UHFFFAOYSA-N

Hills Formula: C1H1O1

2D Image:

Aliases: Isoformyl; Isoformyl radical; Hydroxymethylidyne; Hydroxymethylidyne radical; COH; HOC

Relative Molecular Mass: 29.01804 ± 0.00086

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
217.25	217.63	± 0.69	kJ/mol

3D Image of COH (g)

spin ON spin OFF

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

The 17 contributors listed below account for 90.0% of the provenance of Δ_fH° of COH (g).

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
70.3	3120.10	HCO (g) → COH (g)	Δ_rH°(0 K) = 175.9 ± 0.8 kJ/mol	Marenich 2003
2.5	3112.8	COH (g) → [COH]+ (g)	Δ_rH°(0 K) = 7.984 ± 0.040 eV	Ruscic W1RO
1.7	3120.8	HCO (g) → COH (g)	Δ_rH°(0 K) = 42.07 ± 1.2 kcal/mol	Ruscic W1RO
1.5	3120.4	HCO (g) → COH (g)	Δ_rH°(0 K) = 41.97 ± 1.3 kcal/mol	Ruscic G4
1.5	3120.7	HCO (g) → COH (g)	Δ_rH°(0 K) = 42.87 ± 1.3 kcal/mol	Ruscic CBS-n
1.3	3120.3	HCO (g) → COH (g)	Δ_rH°(0 K) = 42.04 ± 1.4 kcal/mol	Ruscic G3X
1.1	3126.8	COH (g) → CO (g) + H (g)	Δ_rH°(0 K) = -27.39 ± 1.50 kcal/mol	Ruscic W1RO
1.1	3111.8	COH (g) → H (g) + O (g) + C (g)	Δ_rH°(0 K) = 228.82 ± 1.50 kcal/mol	Ruscic W1RO
1.0	3126.7	COH (g) → CO (g) + H (g)	Δ_rH°(0 K) = -27.96 ± 1.60 kcal/mol	Ruscic CBS-n
1.0	3126.4	COH (g) → CO (g) + H (g)	Δ_rH°(0 K) = -27.69 ± 1.60 kcal/mol	Ruscic G4
1.0	3111.7	COH (g) → H (g) + O (g) + C (g)	Δ_rH°(0 K) = 228.27 ± 1.60 kcal/mol	Ruscic CBS-n
1.0	3111.4	COH (g) → H (g) + O (g) + C (g)	Δ_rH°(0 K) = 229.44 ± 1.60 kcal/mol	Ruscic G4
1.0	3120.6	HCO (g) → COH (g)	Δ_rH°(0 K) = 42.18 ± 1.6 kcal/mol	Ruscic CBS-n
0.9	3114.6	[COH]- (g, triplet) → COH (g)	Δ_rH°(0 K) = -0.514 ± 0.050 eV	Ruscic W1RO
0.8	3126.3	COH (g) → CO (g) + H (g)	Δ_rH°(0 K) = -27.72 ± 1.72 kcal/mol	Ruscic G3X
0.8	3111.3	COH (g) → H (g) + O (g) + C (g)	Δ_rH°(0 K) = 229.24 ± 1.72 kcal/mol	Ruscic G3X
0.8	3113.5	[(CO)(H)]- (g, vdW singlet ?) → COH (g)	Δ_rH°(0 K) = 1.681 ± 0.050 eV	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of COH (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
14.4	Isoformyl anion	[COH]- (g, triplet)	267.4	268.0	± 1.6	kJ/mol	29.01859 ± 0.00086	81747-63-9*2
13.4	Isoformyl anion	[(CO)(H)]- (g, vdW singlet ?)	55.7	58.4	± 1.8	kJ/mol	29.01859 ± 0.00086	81747-63-9*1
13.4	Isoformyl anion	[COH]- (g)	55.7	58.4	± 1.8	kJ/mol	29.01859 ± 0.00086	81747-63-9*0
12.0	Formyl	HCO (g)	41.388	41.762	± 0.094	kJ/mol	29.01804 ± 0.00086	2597-44-6*0
12.0	Oxomethylium	[HCO]+ (g)	827.763	827.179	± 0.095	kJ/mol	29.01749 ± 0.00086	17030-74-9*0
12.0	Formaldehyde	CH2O (g, ortho singlet)	-105.256	-109.222	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*22
12.0	Formaldehyde	CH2O (g, para singlet)	-105.382	-109.223	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*21
12.0	Formaldehyde	CH2O (g, singlet)	-105.382	-109.223	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*2
12.0	Formaldehyde	CH2O (g)	-105.382	-109.223	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*0
12.0	Formaldehyde	CH2O (g, triplet)	196.008	192.706	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*1

Most Influential reactions involving COH (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
0.716	3120.10	HCO (g) → COH (g)	Δ_rH°(0 K) = 175.9 ± 0.8 kJ/mol	Marenich 2003
0.138	3113.5	[(CO)(H)]- (g, vdW singlet ?) → COH (g)	Δ_rH°(0 K) = 1.681 ± 0.050 eV	Ruscic W1RO
0.107	3114.6	[COH]- (g, triplet) → COH (g)	Δ_rH°(0 K) = -0.514 ± 0.050 eV	Ruscic W1RO
0.093	3113.3	[(CO)(H)]- (g, vdW singlet ?) → COH (g)	Δ_rH°(0 K) = 1.635 ± 0.061 eV	Ruscic G4
0.071	3114.3	[COH]- (g, triplet) → COH (g)	Δ_rH°(0 K) = -0.528 ± 0.061 eV	Ruscic G4
0.071	3112.8	COH (g) → [COH]+ (g)	Δ_rH°(0 K) = 7.984 ± 0.040 eV	Ruscic W1RO
0.047	3113.2	[(CO)(H)]- (g, vdW singlet ?) → COH (g)	Δ_rH°(0 K) = 1.697 ± 0.085 eV	Ruscic G3X
0.037	3114.2	[COH]- (g, triplet) → COH (g)	Δ_rH°(0 K) = -0.522 ± 0.085 eV	Ruscic G3X
0.033	3114.5	[COH]- (g, triplet) → COH (g)	Δ_rH°(0 K) = -0.526 ± 0.090 eV	Ruscic CBS-n
0.031	3114.4	[COH]- (g, triplet) → COH (g)	Δ_rH°(0 K) = -0.556 ± 0.092 eV	Ruscic CBS-n
0.021	3112.4	COH (g) → [COH]+ (g)	Δ_rH°(0 K) = 7.974 ± 0.073 eV	Ruscic G4
0.020	3112.7	COH (g) → [COH]+ (g)	Δ_rH°(0 K) = 7.932 ± 0.075 eV	Ruscic CBS-n
0.018	3120.8	HCO (g) → COH (g)	Δ_rH°(0 K) = 42.07 ± 1.2 kcal/mol	Ruscic W1RO
0.015	3120.7	HCO (g) → COH (g)	Δ_rH°(0 K) = 42.87 ± 1.3 kcal/mol	Ruscic CBS-n
0.015	3120.4	HCO (g) → COH (g)	Δ_rH°(0 K) = 41.97 ± 1.3 kcal/mol	Ruscic G4
0.013	3120.3	HCO (g) → COH (g)	Δ_rH°(0 K) = 42.04 ± 1.4 kcal/mol	Ruscic G3X
0.013	3112.3	COH (g) → [COH]+ (g)	Δ_rH°(0 K) = 8.001 ± 0.093 eV	Ruscic G3X
0.011	3111.8	COH (g) → H (g) + O (g) + C (g)	Δ_rH°(0 K) = 228.82 ± 1.50 kcal/mol	Ruscic W1RO
0.011	3126.8	COH (g) → CO (g) + H (g)	Δ_rH°(0 K) = -27.39 ± 1.50 kcal/mol	Ruscic W1RO
0.011	3112.6	COH (g) → [COH]+ (g)	Δ_rH°(0 K) = 7.965 ± 0.099 eV	Ruscic 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 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.