Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

2-Fluoroethanol

Formula: FCH2CH2OH (g)

CAS RN: 371-62-0

ATcT ID: 371-62-0*0

SMILES: FCCO

InChI: InChI=1S/C2H5FO/c3-1-2-4/h4H,1-2H2

InChIKey: GGDYAKVUZMZKRV-UHFFFAOYSA-N

Hills Formula: C2H5F1O1

2D Image:

Aliases: FCH2CH2OH; 2-Fluoroethanol; beta-Fluoroethanol; beta-Fluoroethyl alcohol; beta-Hydroxyethyl fluoride; Ethylene fluorohydrin; Glycol fluorohydrin; Flutritex 2; Fluoroethanol; 1-Fluoroethan-2-ol; NSC 158283

Relative Molecular Mass: 64.0589 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-405.62	-422.87	± 0.99	kJ/mol

3D Image of FCH2CH2OH (g)

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Top contributors to the provenance of Δ_fH° of FCH2CH2OH (g)

The 20 contributors listed below account only for 87.9% of the provenance of Δ_fH° of FCH2CH2OH (g).
A total of 21 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
6.5	6866.5	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.21 ± 0.85 kcal/mol	Ruscic W1RO
5.9	6865.8	FCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3F (g)	Δ_rH°(0 K) = 6.32 ± 0.9 kcal/mol	Ruscic W1RO
5.8	6866.4	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.18 ± 0.90 kcal/mol	Ruscic CBS-n
5.8	6866.1	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.19 ± 0.90 kcal/mol	Ruscic G3X
5.8	6866.2	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.40 ± 0.90 kcal/mol	Ruscic G4
5.3	6872.7	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -1.00 ± 0.9 kcal/mol	Ruscic W1RO
4.8	6865.7	FCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3F (g)	Δ_rH°(0 K) = 6.42 ± 1.0 kcal/mol	Ruscic CBS-n
4.8	6865.4	FCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3F (g)	Δ_rH°(0 K) = 6.20 ± 1.0 kcal/mol	Ruscic G4
4.7	6866.3	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.14 ± 1.0 kcal/mol	Ruscic CBS-n
4.6	6880.4	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.72 ± 1.0 kcal/mol	Ruscic G4
4.2	6872.4	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.65 ± 1.0 kcal/mol	Ruscic G4
3.9	6865.3	FCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3F (g)	Δ_rH°(0 K) = 6.62 ± 1.1 kcal/mol	Ruscic G3X
3.8	6880.3	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.80 ± 1.1 kcal/mol	Ruscic G3X
3.6	6864.8	FCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HF (g)	Δ_rH°(0 K) = -20.42 ± 1.2 kcal/mol	Ruscic W1RO
3.5	6872.3	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.77 ± 1.1 kcal/mol	Ruscic G3X
3.0	6864.7	FCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HF (g)	Δ_rH°(0 K) = -19.71 ± 1.3 kcal/mol	Ruscic CBS-n
3.0	6864.4	FCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HF (g)	Δ_rH°(0 K) = -20.28 ± 1.3 kcal/mol	Ruscic G4
2.8	6865.6	FCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3F (g)	Δ_rH°(0 K) = 6.50 ± 1.3 kcal/mol	Ruscic CBS-n
2.7	6880.5	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -1.22 ± 1.3 kcal/mol	Ruscic CBS-n
2.6	6864.3	FCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HF (g)	Δ_rH°(0 K) = -19.51 ± 1.4 kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of FCH2CH2OH (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
15.3	Ethanol	CH3CH2OH (g)	-217.17	-234.89	± 0.19	kJ/mol	46.0684 ± 0.0017	64-17-5*0
15.2	Fluoromethane	CH3F (g)	-227.44	-235.47	± 0.24	kJ/mol	34.03292 ± 0.00083	593-53-3*0
15.0	Ethanol	CH3CH2OH (cr,l)	-269.59	-277.35	± 0.20	kJ/mol	46.0684 ± 0.0017	64-17-5*500
14.5	Fluoromethane	CH3F (l)		-251.65	± 0.25	kJ/mol	34.03292 ± 0.00083	593-53-3*590
13.9	Fluoroethane	CH3CH2F (g)	-257.24	-272.10	± 0.35	kJ/mol	48.0595 ± 0.0016	353-36-6*0
12.7	2-Chloroethanol	ClCH2CH2OH (g)	-249.78	-266.49	± 0.59	kJ/mol	80.5132 ± 0.0019	107-07-3*0
10.3	2-Chloroethanol	ClCH2CH2OH (l)		-314.89	± 0.53	kJ/mol	80.5132 ± 0.0019	107-07-3*590
8.6	2-Bromoethanol	BrCH2CH2OH (g)	-195.98	-220.04	± 0.52	kJ/mol	124.9645 ± 0.0019	540-51-2*0
7.7	1-Hydroxyethylium	[CH3CHOH]+ (g)	608.90	594.48	± 0.37	kJ/mol	45.0600 ± 0.0017	18682-96-7*0
7.7	1-Hydroxyethylium	[CH3CHOH]+ (g, anti)	608.90	594.48	± 0.37	kJ/mol	45.0600 ± 0.0017	18682-96-7*1

Most Influential reactions involving FCH2CH2OH (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
0.081	6872.7	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -1.00 ± 0.9 kcal/mol	Ruscic W1RO
0.076	6866.5	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.21 ± 0.85 kcal/mol	Ruscic W1RO
0.068	6866.2	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.40 ± 0.90 kcal/mol	Ruscic G4
0.068	6866.4	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.18 ± 0.90 kcal/mol	Ruscic CBS-n
0.068	6866.1	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.19 ± 0.90 kcal/mol	Ruscic G3X
0.065	6865.8	FCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3F (g)	Δ_rH°(0 K) = 6.32 ± 0.9 kcal/mol	Ruscic W1RO
0.065	6872.4	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.65 ± 1.0 kcal/mol	Ruscic G4
0.064	6880.4	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.72 ± 1.0 kcal/mol	Ruscic G4
0.055	6866.3	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.14 ± 1.0 kcal/mol	Ruscic CBS-n
0.054	6872.3	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.77 ± 1.1 kcal/mol	Ruscic G3X
0.053	6880.3	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.80 ± 1.1 kcal/mol	Ruscic G3X
0.053	6865.4	FCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3F (g)	Δ_rH°(0 K) = 6.20 ± 1.0 kcal/mol	Ruscic G4
0.053	6865.7	FCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3F (g)	Δ_rH°(0 K) = 6.42 ± 1.0 kcal/mol	Ruscic CBS-n
0.044	6865.3	FCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3F (g)	Δ_rH°(0 K) = 6.62 ± 1.1 kcal/mol	Ruscic G3X
0.038	6872.6	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.69 ± 1.3 kcal/mol	Ruscic CBS-n
0.038	6880.5	BrCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -1.22 ± 1.3 kcal/mol	Ruscic CBS-n
0.037	6864.8	FCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HF (g)	Δ_rH°(0 K) = -20.42 ± 1.2 kcal/mol	Ruscic W1RO
0.032	6864.4	FCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HF (g)	Δ_rH°(0 K) = -20.28 ± 1.3 kcal/mol	Ruscic G4
0.032	6864.7	FCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HF (g)	Δ_rH°(0 K) = -19.71 ± 1.3 kcal/mol	Ruscic CBS-n
0.031	6865.6	FCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3F (g)	Δ_rH°(0 K) = 6.50 ± 1.3 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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.