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]

2-Chloroethanol

Formula: ClCH2CH2OH (g)

CAS RN: 107-07-3

ATcT ID: 107-07-3*0

SMILES: ClCCO

InChI: InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

InChIKey: SZIFAVKTNFCBPC-UHFFFAOYSA-N

Hills Formula: C2H5Cl1O1

2D Image:

Aliases: ClCH2CH2OH; 2-Chloroethanol; beta-Chloroethanol; beta-Chloroethyl alcohol; beta-Hydroxyethyl chloride; Ethylene chlorohydrin; Ethylene chlorhydrin; Ethene chlorohydrin; Ethylchlorohydrin; Glycol chlorohydrin; Glycol monochlorohydrin; 2-Chloro-1-ethanol; 1-Chloro-2-hydroxyethane; 2-Chloro-1-hydroxyethane; 2-Chloroethyl alcohol; 2-Hydroxyethyl chloride; Chloroethanol; 1-Chloroethan-2-ol; NSC 122289

Relative Molecular Mass: 80.5132 ± 0.0019

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-249.81	-266.53	± 0.59	kJ/mol

3D Image of ClCH2CH2OH (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of ClCH2CH2OH (g)

The 15 contributors listed below account for 90.3% of the provenance of Δ_fH° of ClCH2CH2OH (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
48.6	6039.1	ClCH2CH2OH (l) + 5/2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) + HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -1209.83 ± 0.6 kJ/mol	Bernardes 2007
19.3	6038.1	ClCH2CH2OH (l) → ClCH2CH2OH (g)	Δ_rH°(298.15 K) = 48.32 ± 0.37 kJ/mol	Bernardes 2007
2.4	6035.4	ClCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 0.51 ± 0.85 kcal/mol	Ruscic W1RO
2.2	6034.7	ClCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = 5.32 ± 0.9 kcal/mol	Ruscic W1RO
2.1	6035.1	ClCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 0.64 ± 0.90 kcal/mol	Ruscic G3X
2.1	6035.2	ClCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 0.49 ± 0.90 kcal/mol	Ruscic G4
1.7	6034.4	ClCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = 5.55 ± 1.0 kcal/mol	Ruscic G4
1.7	6035.3	ClCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 0.64 ± 1.0 kcal/mol	Ruscic CBS-n
1.7	6047.4	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.06 ± 1.0 kcal/mol	Ruscic G4
1.4	6034.3	ClCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = 5.85 ± 1.1 kcal/mol	Ruscic G3X
1.4	6037.7	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -1.00 ± 0.9 kcal/mol	Ruscic W1RO
1.4	6047.3	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.03 ± 1.1 kcal/mol	Ruscic G3X
1.2	6033.7	ClCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HCl (g)	Δ_rH°(0 K) = -14.73 ± 1.2 kcal/mol	Ruscic W1RO
1.1	6037.4	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.65 ± 1.0 kcal/mol	Ruscic G4
1.1	6039.3	ClCH2CH2OH (l) + 5/2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) + HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -1214.0 ± 1.2 (×3.292) kJ/mol	Smith 1944, Bernardes 2007

Top 10 species with enthalpies of formation correlated to the Δ_fH° of ClCH2CH2OH (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
80.3	2-Chloroethanol	ClCH2CH2OH (l)		-314.91	± 0.53	kJ/mol	80.5132 ± 0.0019	107-07-3*590
13.0	2-Fluoroethanol	FCH2CH2OH (g)	-405.73	-422.97	± 0.99	kJ/mol	64.0589 ± 0.0017	371-62-0*0
11.0	Ethanol	CH3CH2OH (g)	-217.32	-235.04	± 0.21	kJ/mol	46.0684 ± 0.0017	64-17-5*0
10.9	Ethanol	CH3CH2OH (cr,l)	-269.74	-277.51	± 0.21	kJ/mol	46.0684 ± 0.0017	64-17-5*500
8.8	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.991	± 0.030	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
8.2	Water	H2O (l, eq.press.)		-285.797	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
8.2	Oxonium	[H3O]+ (aq)		-285.796	± 0.025	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
8.2	Water	H2O (l)		-285.796	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
8.2	Water	H2O (cr,l)	-286.268	-285.796	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
8.2	Water	H2O (cr, l, eq.press.)	-286.269	-285.797	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*499

Most Influential reactions involving ClCH2CH2OH (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
0.915	6038.1	ClCH2CH2OH (l) → ClCH2CH2OH (g)	Δ_rH°(298.15 K) = 48.32 ± 0.37 kJ/mol	Bernardes 2007
0.081	6037.7	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -1.00 ± 0.9 kcal/mol	Ruscic W1RO
0.065	6037.4	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.65 ± 1.0 kcal/mol	Ruscic G4
0.054	6037.3	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.77 ± 1.1 kcal/mol	Ruscic G3X
0.038	6037.6	ClCH2CH2OH (g) + CH3F (g) → FCH2CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.69 ± 1.3 kcal/mol	Ruscic CBS-n
0.032	6047.4	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.06 ± 1.0 kcal/mol	Ruscic G4
0.031	6035.4	ClCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 0.51 ± 0.85 kcal/mol	Ruscic W1RO
0.028	6035.1	ClCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 0.64 ± 0.90 kcal/mol	Ruscic G3X
0.028	6035.2	ClCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 0.49 ± 0.90 kcal/mol	Ruscic G4
0.026	6047.3	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.03 ± 1.1 kcal/mol	Ruscic G3X
0.026	6034.7	ClCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = 5.32 ± 0.9 kcal/mol	Ruscic W1RO
0.023	6035.3	ClCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2Cl (g)	Δ_rH°(0 K) = 0.64 ± 1.0 kcal/mol	Ruscic CBS-n
0.021	6034.4	ClCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = 5.55 ± 1.0 kcal/mol	Ruscic G4
0.019	6047.5	BrCH2CH2OH (g) + CH3Cl (g) → ClCH2CH2OH (g) + CH3Br (g)	Δ_rH°(0 K) = -0.53 ± 1.3 kcal/mol	Ruscic CBS-n
0.017	6034.3	ClCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = 5.85 ± 1.1 kcal/mol	Ruscic G3X
0.014	6033.7	ClCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HCl (g)	Δ_rH°(0 K) = -14.73 ± 1.2 kcal/mol	Ruscic W1RO
0.012	6034.6	ClCH2CH2OH (g) + CH4 (g) → CH3CH2OH (g) + CH3Cl (g)	Δ_rH°(0 K) = 5.80 ± 1.3 kcal/mol	Ruscic CBS-n
0.012	6033.4	ClCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HCl (g)	Δ_rH°(0 K) = -14.02 ± 1.3 kcal/mol	Ruscic G4
0.010	6033.3	ClCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HCl (g)	Δ_rH°(0 K) = -13.99 ± 1.4 kcal/mol	Ruscic G3X
0.008	6033.6	ClCH2CH2OH (g) + H2 (g) → CH3CH2OH (g) + HCl (g)	Δ_rH°(0 K) = -13.07 ± 1.6 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.