Selected ATcT [1, 2] enthalpy of formation based on version 1.148 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.140 to include species relevant to a recent study of the role of atmospheric methanediol[4].

Ethylene glycol

Formula: (CH2OH)2 (cr,l)

CAS RN: 107-21-1

ATcT ID: 107-21-1*500

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
-448.63	-455.15	± 0.37	kJ/mol

Top contributors to the provenance of Δ_fH° of (CH2OH)2 (cr,l)

The 6 contributors listed below account for 90.2% of the provenance of Δ_fH° of (CH2OH)2 (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
35.8	5144.3	(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
27.4	5144.4	(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
17.5	5144.5	(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
7.8	5144.6	(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
0.8	125.2	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
0.7	5142.6	(CH2OH)2 (g) + 2 CH4 (g) → 2 CH3OH (g) + CH3CH3 (g)	Δ_rH°(0 K) = 12.57 ± 0.9 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of (CH2OH)2 (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
91.5	Ethylene glycol	(CH2OH)2 (g)	-369.65	-389.27	± 0.40	kJ/mol	62.0678 ± 0.0018	107-21-1*0
17.2	Water	H2O (g, ortho)	-238.620	-241.808	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*1
17.2	Water	H2O (g, para)	-238.905	-241.808	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*2
17.2	Water	H2O (g)	-238.905	-241.808	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
17.2	Water	H2O (cr, l, eq.press.)	-286.276	-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
17.2	Water	H2O (l, eq.press.)		-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
17.2	Oxonium	[H3O]+ (aq)		-285.802	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
17.2	Water	H2O (l)		-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
17.2	Water	H2O (cr,l)	-286.274	-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
17.2	Water	H2O (cr)	-286.274	-292.715	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*510

Most Influential reactions involving (CH2OH)2 (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
0.623	5143.1	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(298.15 K) = 66.0 ± 0.2 kJ/mol	Verevkin 2004
0.371	5144.3	(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
0.284	5144.4	(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
0.182	5144.5	(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
0.155	5143.9	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(450 K) = 54.36 ± 0.40 kJ/mol	ThermoData 2004
0.107	5143.2	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(298.15 K) = 65.40 ± 0.32 (×1.509) kJ/mol	Vasiltsova 2005, as quoted by NIST WebBook
0.081	5144.6	(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
0.069	5143.7	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(298.15 K) = 65.6 ± 0.6 kJ/mol	Knauth 1989, note unc
0.013	5143.4	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(439 K) = 13.39 ± 0.32 kcal/mol	Gardner 1972, 2nd Law
0.005	5143.5	(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	5143.6	(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	5143.3	(CH2OH)2 (cr,l) → (CH2OH)2 (g)	Δ_rH°(396 K) = 13.6 ± 0.5 kcal/mol	Gallaugher 1937, 2nd Law
0.005	5144.1	(CH2OH)2 (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(290.15 K) = -285.55 ± 0.28 (×4.177) kcal/mol	Moureu 1937, mw conversion
0.004	5144.7	(CH2OH)2 (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -1184.6 ± 5.6 kJ/mol	Knauth 1990, Knauth 1989, note unc
0.000	5144.2	(CH2OH)2 (cr,l) + 5/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -287.65 ± 0.19 (×18.22) kcal/mol	Jung 1942, mw conversion

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. 1.148 of the Thermochemical Network (2023); available at ATcT.anl.gov
4		T. L. Nguyen, J. Peeters, J.-F. Müller, A. Perera, D. H. Bross, B. Ruscic, and J. F. Stanton, Methanediol from Cloud-Processed Formaldehyde is Only a Minor Source of Atmospheric Formic Acid Natl. Acad. Sci. 120, e2304650120/1-8 (2023) [DOI: 10.1073/pnas.2304650120]
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.