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].

trans-1,2-Difluoroethene

Formula: CHFCHF (g, trans)

CAS RN: 1630-78-0

ATcT ID: 1630-78-0*0

SMILES: F/C=C/F

InChI: InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1+

InChIKey: WFLOTYSKFUPZQB-OWOJBTEDSA-N

Hills Formula: C2H2F2

2D Image:

Aliases: trans-1,2-Difluoroethene; (E)-1,2-Difluoroethene; (E)-1,2-Difluoroethylene; (1E)-1,2-Difluoroethene; trans-1,2-Difluoroethylene; trans-Difluoroethene; trans-Difluoroethylene; Acetylene difluoride; CHFCHF; FC 1132; HFC 1132

Relative Molecular Mass: 64.0341 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-299.72	-306.16	± 0.83	kJ/mol

3D Image of CHFCHF (g, trans)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CHFCHF (g, trans)

The 20 contributors listed below account only for 75.6% of the provenance of Δ_fH° of CHFCHF (g, trans).
A total of 32 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
10.6	6709.9	CHFCHF (g, cis) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 552.51 ± 0.60 kcal/mol	Feller 2011
10.4	6711.9	CHFCHF (g, trans) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 551.78 ± 0.61 kcal/mol	Feller 2011
10.3	6715.9	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.41 ± 0.4 kcal/mol	Feller 2011, est unc
10.1	6710.9	CHFCHF (g, cis) → CH2CF2 (g)	Δ_rH°(0 K) = -9.68 ± 0.4 kcal/mol	Feller 2011, est unc
4.3	6708.9	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 77.1 ± 2.5 kJ/mol	Klopper 2010a, est unc
3.3	7783.6	CF2CHF (g) → 2 C (g) + 3 F (g) + H (g)	Δ_rH°(0 K) = 2365.4 ± 3.0 kJ/mol	Klopper 2010a
2.2	6715.8	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.55 ± 0.85 kcal/mol	Ruscic W1RO
2.1	7784.5	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.53 ± 0.85 kcal/mol	Ruscic W1RO
2.0	6715.4	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.50 ± 0.90 kcal/mol	Ruscic G4
2.0	6715.7	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.81 ± 0.90 kcal/mol	Ruscic CBS-n
2.0	6715.3	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.48 ± 0.90 kcal/mol	Ruscic G3X
1.9	6708.8	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.76 ± 0.9 kcal/mol	Ruscic W1RO
1.8	7784.4	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.45 ± 0.90 kcal/mol	Ruscic CBS-n
1.8	7784.2	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.44 ± 0.90 kcal/mol	Ruscic G4
1.8	7784.1	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.40 ± 0.90 kcal/mol	Ruscic G3X
1.7	6711.8	CHFCHF (g, trans) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 552.81 ± 1.50 kcal/mol	Ruscic W1RO
1.7	6709.8	CHFCHF (g, cis) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 553.63 ± 1.50 kcal/mol	Ruscic W1RO
1.6	6715.6	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.46 ± 1.0 kcal/mol	Ruscic CBS-n
1.5	6708.7	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.62 ± 1.0 kcal/mol	Ruscic CBS-n
1.5	6708.4	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.23 ± 1.0 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CHFCHF (g, trans)

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	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
99.5	cis-1,2-Difluoroethene	CHFCHF (g, cis)	$F/C=C\F$	-302.96	-309.72	± 0.83	kJ/mol	64.0341 ± 0.0016	1630-77-9*0
99.5	1,2-Difluoroethene	CHFCHF (g)		-302.96	-309.05	± 0.83	kJ/mol	64.0341 ± 0.0016	1691-13-0*0
46.7	1,1-Difluoroethene	CH2CF2 (g)		-343.59	-350.65	± 0.63	kJ/mol	64.0341 ± 0.0016	75-38-7*0
42.3	Trifluoroethene	CF2CHF (g)		-493.5	-498.5	± 1.4	kJ/mol	82.0245 ± 0.0016	359-11-5*0
12.1	Tetrafluoroethylene	CF2CF2 (g)		-670.66	-674.06	± 0.47	kJ/mol	100.0150 ± 0.0016	116-14-3*0
10.1	Vinyl fluoride	CH2CHF (g)		-134.50	-142.31	± 0.45	kJ/mol	46.0436 ± 0.0016	75-02-5*0
9.0	Trifluoromethylium	[CF3]+ (g)		409.81	406.60	± 0.41	kJ/mol	69.00536 ± 0.00080	18851-76-8*0
8.2	Carbon	C (g)		711.393	716.878	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
8.2	Carbon	C (g, triplet)		711.393	716.878	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
8.2	Carbon cation	C+ (g)		1797.845	1803.443	± 0.040	kJ/mol	12.01015 ± 0.00080	14067-05-1*0

Most Influential reactions involving CHFCHF (g, trans)

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
0.970	6714.1	CHFCHF (g, trans) → CHFCHF (g, cis)	Δ_rG°(610 K) = -3.54 ± 0.08 kJ/mol	Craig 1961, 3rd Law, est unc
0.212	6715.9	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.41 ± 0.4 kcal/mol	Feller 2011, est unc
0.105	6711.9	CHFCHF (g, trans) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 551.78 ± 0.61 kcal/mol	Feller 2011
0.047	6715.8	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.55 ± 0.85 kcal/mol	Ruscic W1RO
0.042	6715.4	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.50 ± 0.90 kcal/mol	Ruscic G4
0.042	6715.3	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.48 ± 0.90 kcal/mol	Ruscic G3X
0.042	6715.7	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.81 ± 0.90 kcal/mol	Ruscic CBS-n
0.034	6715.6	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.46 ± 1.0 kcal/mol	Ruscic CBS-n
0.022	6714.2	CHFCHF (g, trans) → CHFCHF (g, cis)	Δ_rH°(610 K) = -3.89 ± 0.53 kJ/mol	Craig 1961, 2nd Law, est unc
0.017	6711.8	CHFCHF (g, trans) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 552.81 ± 1.50 kcal/mol	Ruscic W1RO
0.015	6711.4	CHFCHF (g, trans) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 551.47 ± 1.60 kcal/mol	Ruscic G4
0.013	6711.3	CHFCHF (g, trans) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 552.04 ± 1.72 kcal/mol	Ruscic G3X
0.002	6713.9	CHFCHF (g, trans) → CHFCHF (g, cis)	Δ_rH°(0 K) = -0.73 ± 0.4 kcal/mol	Feller 2011, est unc
0.000	6713.8	CHFCHF (g, trans) → CHFCHF (g, cis)	Δ_rH°(0 K) = -0.83 ± 0.85 kcal/mol	Ruscic W1RO
0.000	6713.7	CHFCHF (g, trans) → CHFCHF (g, cis)	Δ_rH°(0 K) = -0.74 ± 0.90 kcal/mol	Ruscic CBS-n
0.000	6713.4	CHFCHF (g, trans) → CHFCHF (g, cis)	Δ_rH°(0 K) = -0.85 ± 0.90 kcal/mol	Ruscic G4
0.000	6713.3	CHFCHF (g, trans) → CHFCHF (g, cis)	Δ_rH°(0 K) = -0.78 ± 0.90 kcal/mol	Ruscic G3X
0.000	6713.6	CHFCHF (g, trans) → CHFCHF (g, cis)	Δ_rH°(0 K) = -0.70 ± 1.0 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.