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]

Ethylene glycol

Formula: (CH2OH)2 (g)

CAS RN: 107-21-1

ATcT ID: 107-21-1*0

SMILES: OCCO

InChI: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

InChIKey: LYCAIKOWRPUZTN-UHFFFAOYSA-N

Hills Formula: C2H6O2

2D Image:

Aliases: (CH2OH)2; Ethylene glycol; Ethyleneglycol; 1,2-Ethanediol; Glycol; Dihydroxyethane; 1,2-Dihydroxyethane; 1,2-Ethylene glycol; 146AR; 2-Hydroxyethanol; Dowtherm SR 1; E 600; Ethylene alcohol; Ethylene dihydrate; Fridex; Glycol alcohol; Glysil GS; MEG 100; Macrogol 400 BPC; Monoethylene glycol; NSC 93876; Norkool; Ramp; Tescol; Ucar 17; Union Carbide XL 54 Type I De-icing Fluid; Zerex; CH2(OH)CH2OH; HOCH2CH2OH; HO(CH2)2OH

Relative Molecular Mass: 62.0678 ± 0.0018

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-369.66	-389.28	± 0.40	kJ/mol

3D Image of (CH2OH)2 (g)

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Top contributors to the provenance of Δ_fH° of (CH2OH)2 (g)

The 12 contributors listed below account for 90.7% of the provenance of Δ_fH° of (CH2OH)2 (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
29.8	4859.3	(CH2OH)2 (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -284.32 ± 0.14 kcal/mol	Parks 1946
22.8	4859.4	(CH2OH)2 (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -284.14 ± 0.16 kcal/mol	Gardner 1972
14.6	4859.5	(CH2OH)2 (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -284.1 ± 0.2 kcal/mol	McClaine 1948, as quoted by NIST WebBook
8.5	4858.1	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(298.15 K) = 66.0 ± 0.2 kJ/mol	Verevkin 2004
6.4	4859.6	(CH2OH)2 (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -284.47 ± 0.3 kcal/mol	Parks 1952, est unc
2.1	4858.9	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(450 K) = 54.36 ± 0.40 kJ/mol	ThermoData 2004
1.5	4858.2	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(298.15 K) = 65.40 ± 0.32 (×1.477) kJ/mol	Vasiltsova 2005, as quoted by NIST WebBook
1.1	120.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
0.9	4858.7	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(298.15 K) = 65.6 ± 0.6 kJ/mol	Knauth 1989, note unc
0.9	4857.6	(CH2OH)2 (g) + 2 CH4 (g) → 2 CH3OH (g) + CH3CH3 (g)	Δ_rH°(0 K) = 12.57 ± 0.9 kcal/mol	Ruscic W1RO
0.8	4855.7	(CH2OH)2 (g) → CH2OH (g) + [CH2OH]+ (g)	Δ_rH°(0 K) = 11.178 ± 0.040 eV	Ruscic W1RO
0.7	4857.5	(CH2OH)2 (g) + 2 CH4 (g) → 2 CH3OH (g) + CH3CH3 (g)	Δ_rH°(0 K) = 13.03 ± 1.0 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of (CH2OH)2 (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
91.6	Ethylene glycol	(CH2OH)2 (cr,l)	-448.63	-455.15	± 0.37	kJ/mol	62.0678 ± 0.0018	107-21-1*500
17.6	Water	H2O (g, ortho)	-238.613	-241.801	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*1
17.6	Water	H2O (g, para)	-238.898	-241.801	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*2
17.6	Water	H2O (g)	-238.898	-241.801	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
17.6	Water	H2O (cr, l, eq.press.)	-286.269	-285.797	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
17.6	Water	H2O (l, eq.press.)		-285.797	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
17.6	Oxonium	[H3O]+ (aq)		-285.796	± 0.025	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
17.6	Water	H2O (l)		-285.796	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
17.6	Water	H2O (cr,l)	-286.268	-285.796	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
17.6	Water	H2O (cr)	-286.268	-292.708	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*510

Most Influential reactions involving (CH2OH)2 (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
0.620	4858.1	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(298.15 K) = 66.0 ± 0.2 kJ/mol	Verevkin 2004
0.155	4858.9	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(450 K) = 54.36 ± 0.40 kJ/mol	ThermoData 2004
0.111	4858.2	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(298.15 K) = 65.40 ± 0.32 (×1.477) kJ/mol	Vasiltsova 2005, as quoted by NIST WebBook
0.069	4858.7	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(298.15 K) = 65.6 ± 0.6 kJ/mol	Knauth 1989, note unc
0.018	4855.7	(CH2OH)2 (g) → CH2OH (g) + [CH2OH]+ (g)	Δ_rH°(0 K) = 11.178 ± 0.040 eV	Ruscic W1RO
0.016	4857.6	(CH2OH)2 (g) + 2 CH4 (g) → 2 CH3OH (g) + CH3CH3 (g)	Δ_rH°(0 K) = 12.57 ± 0.9 kcal/mol	Ruscic W1RO
0.013	4858.4	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(439 K) = 13.39 ± 0.32 kcal/mol	Gardner 1972, 2nd Law
0.013	4857.3	(CH2OH)2 (g) + 2 CH4 (g) → 2 CH3OH (g) + CH3CH3 (g)	Δ_rH°(0 K) = 12.97 ± 1.0 kcal/mol	Ruscic G4
0.013	4857.5	(CH2OH)2 (g) + 2 CH4 (g) → 2 CH3OH (g) + CH3CH3 (g)	Δ_rH°(0 K) = 13.03 ± 1.0 kcal/mol	Ruscic CBS-n
0.011	4857.2	(CH2OH)2 (g) + 2 CH4 (g) → 2 CH3OH (g) + CH3CH3 (g)	Δ_rH°(0 K) = 13.46 ± 1.1 kcal/mol	Ruscic G3X
0.010	4856.5	(CH2OH)2 (g) → 2 CH2OH (g)	Δ_rH°(0 K) = 83.78 ± 1.50 kcal/mol	Ruscic W1RO
0.009	4856.4	(CH2OH)2 (g) → 2 CH2OH (g)	Δ_rH°(0 K) = 84.06 ± 1.60 kcal/mol	Ruscic CBS-n
0.009	4856.2	(CH2OH)2 (g) → 2 CH2OH (g)	Δ_rH°(0 K) = 82.95 ± 1.60 kcal/mol	Ruscic G4
0.008	4856.1	(CH2OH)2 (g) → 2 CH2OH (g)	Δ_rH°(0 K) = 84.06 ± 1.72 kcal/mol	Ruscic G3X
0.007	4857.4	(CH2OH)2 (g) + 2 CH4 (g) → 2 CH3OH (g) + CH3CH3 (g)	Δ_rH°(0 K) = 13.22 ± 1.3 kcal/mol	Ruscic CBS-n
0.005	4858.5	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(383 K) = 14.6 ± 0.5 kcal/mol	Schierholtz 1935, 2nd Law, est unc
0.005	4858.3	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(396 K) = 13.6 ± 0.5 kcal/mol	Gallaugher 1937, 2nd Law
0.005	4858.6	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(437 K) = 13.7 ± 0.5 kcal/mol	Schierholtz 1935, 2nd Law, est unc
0.005	4855.4	(CH2OH)2 (g) → CH2OH (g) + [CH2OH]+ (g)	Δ_rH°(0 K) = 11.148 ± 0.073 eV	Ruscic G4
0.005	4856.3	(CH2OH)2 (g) → 2 CH2OH (g)	Δ_rH°(0 K) = 84.88 ± 2.16 kcal/mol	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. 1.124 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.