Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Oxirane

Formula: O(CH2CH2) (cr,l)

CAS RN: 75-21-8

ATcT ID: 75-21-8*500

SMILES: C1OC1

InChI: InChI=1S/C2H4O/c1-2-3-1/h1-2H2

InChIKey: IAYPIBMASNFSPL-UHFFFAOYSA-N

Hills Formula: C2H4O1

2D Image:

Aliases: O(CH2CH2); Oxirane; Ethylene oxide; Ethyleneoxy; 1,2-Epoxyethane; Dihydrooxirene; Dimethylene oxide; Epoxyethane; (CH2CH2)O; O(CH2)2; (CH2)2O; cyc-(CH2)2O; cyc-CH2CH2O; Ethene oxide; Oxacyclopropane; Oxidoethane; Oxyfume; Oxane; T-gas; ETO

Relative Molecular Mass: 44.0526 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-77.18	-77.85	± 0.61	kJ/mol

Top contributors to the provenance of Δ_fH° of O(CH2CH2) (cr,l)

The 12 contributors listed below account for 90.2% of the provenance of Δ_fH° of O(CH2CH2) (cr,l).

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
69.2	4395.1	O(CH2CH2) (cr,l) → O(CH2CH2) (g)	Δ_rH°(298.15 K) = 25.51 ± 0.50 kJ/mol	Majer 1985
9.5	4393.2	O(CH2CH2) (g) + 5/2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -312.15 ± 0.14 kcal/mol	Pell 1965, as quoted by Cox 1970
2.2	4389.11	O(CH2CH2) (g) → CH3CHO (g)	Δ_rH°(0 K) = -27.56 ± 0.25 kcal/mol	Karton 2011
2.0	4386.11	O(CH2CH2) (g) → O (g) + 2 C (g) + 4 H (g)	Δ_rH°(0 K) = 615.02 ± 0.30 kcal/mol	Karton 2011
1.5	4389.12	O(CH2CH2) (g) → CH3CHO (g)	Δ_rH°(0 K) = -27.37 ± 0.30 kcal/mol	Wilke 2008, est unc
1.4	4393.1	O(CH2CH2) (g) + 5/2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -312.55 ± 0.22 (×1.646) kcal/mol	Crog 1942, as quoted by Cox 1970
0.8	4389.10	O(CH2CH2) (g) → CH3CHO (g)	Δ_rH°(0 K) = -27.55 ± 0.40 kcal/mol	Karton 2011
0.8	4387.1	2 CH4 (g) + H2O (g) → O(CH2CH2) (g) + 3 H2 (g)	Δ_rH°(0 K) = 332.10 ± 2.00 kJ/mol	Klippenstein 2017
0.6	4390.10	O(CH2CH2) (g) → CH2CHOH (g, syn)	Δ_rH°(0 K) = -74.48 ± 2.00 kJ/mol	Klippenstein 2017
0.6	4412.4	O(CHCH) (g, singlet) + CH3CH3 (g) → O(CH2CH2) (g) + CH2CH2 (g)	Δ_rH°(0 K) = -43.57 ± 0.30 kcal/mol	Karton 2011
0.6	4389.15	O(CH2CH2) (g) → CH3CHO (g)	Δ_rH°(0 K) = -114.97 ± 2.00 kJ/mol	Klippenstein 2017
0.5	4386.10	O(CH2CH2) (g) → O (g) + 2 C (g) + 4 H (g)	Δ_rH°(0 K) = 614.97 ± 0.56 kcal/mol	Karton 2011

Top 10 species with enthalpies of formation correlated to the Δ_fH° of O(CH2CH2) (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
55.5	Oxirane	O(CH2CH2) (g)	-39.78	-52.34	± 0.34	kJ/mol	44.0526 ± 0.0017	75-21-8*0
13.9	Oxirene	O(CHCH) (g, singlet)	272.42	270.26	± 0.60	kJ/mol	42.0367 ± 0.0016	157-18-6*2
13.9	Oxirene	O(CHCH) (g)	272.42	270.26	± 0.60	kJ/mol	42.0367 ± 0.0016	157-18-6*0
12.7	Acetaldehyde	CH3CHO (g)	-154.88	-165.41	± 0.22	kJ/mol	44.0526 ± 0.0017	75-07-0*0
12.5	Acetaldehyde cation	[CH3CHO]+ (g)	832.11	822.13	± 0.23	kJ/mol	44.0520 ± 0.0017	36505-03-0*0
9.9	Acetaldehyde	CH3CHO (cr,l)	-186.91	-191.62	± 0.28	kJ/mol	44.0526 ± 0.0017	75-07-0*500
7.9	Acetyl	CH3CO (g)	-3.61	-10.18	± 0.29	kJ/mol	43.0446 ± 0.0016	3170-69-2*0
7.1	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.670	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
6.5	Carbon	C (g)	711.400	716.885	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
6.5	Carbon	C (g, triplet)	711.400	716.885	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1

Most Influential reactions involving O(CH2CH2) (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
1.000	4395.1	O(CH2CH2) (cr,l) → O(CH2CH2) (g)	Δ_rH°(298.15 K) = 25.51 ± 0.50 kJ/mol	Majer 1985

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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
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]
7		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 [6] and Ruscic and Bross[7]).
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.