Acrolein Enthalpy of Formation

Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Acrolein	CH2CHCHO (g, cis)		-46.6	-56.9	± 1.4	kJ/mol	56.0633 ± 0.0024	107-02-8*2

Representative Geometry of CH2CHCHO (g, cis)

spin ON spin OFF

Top contributors đồ sộ the provenance of Δ_fH° of CH2CHCHO (g, cis)

The 17 contributors listed below trương mục for 90.5% of the provenance of Δ_fH° of CH2CHCHO (g, cis).

Please note: The list is limited đồ sộ đôi mươi most important contributors or, if less, a number sufficient đồ sộ trương mục for 90% of the provenance. The Reference acts as a further links đồ sộ 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 đồ sộ the value proposed by the original authors or đồ sộ our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds đồ sộ the factor by which the prior uncertainty needed đồ sộ be multiplied during the ATcT analysis in order đồ sộ make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

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Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
13.0	5481.5	CH2CHCHO (g, cis)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 1.43 ± 0.85 kcal/mol	Ruscic W1RO
11.6	5481.4	CH2CHCHO (g, cis)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 1.45 ± 0.90 kcal/mol	Ruscic CBS-n
11.6	5481.2	CH2CHCHO (g, cis)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 1.05 ± 0.90 kcal/mol	Ruscic G4
11.6	5481.1	CH2CHCHO (g, cis)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 1.40 ± 0.90 kcal/mol	Ruscic G3X
9.4	5481.3	CH2CHCHO (g, cis)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 1.25 ± 1.0 kcal/mol	Ruscic CBS-n
5.3	5483.5	CH2CHCHO (g, trans)&nbsp→ CH2CHCHO (g, cis)&nbsp	Δ_rH&deg(0 K) = 2.06 ± 0.85 kcal/mol	Ruscic W1RO
4.7	5483.2	CH2CHCHO (g, trans)&nbsp→ CH2CHCHO (g, cis)&nbsp	Δ_rH&deg(0 K) = 2.09 ± 0.90 kcal/mol	Ruscic G4
4.7	5483.4	CH2CHCHO (g, trans)&nbsp→ CH2CHCHO (g, cis)&nbsp	Δ_rH&deg(0 K) = 2.06 ± 0.90 kcal/mol	Ruscic CBS-n
4.7	5483.1	CH2CHCHO (g, trans)&nbsp→ CH2CHCHO (g, cis)&nbsp	Δ_rH&deg(0 K) = 2.09 ± 0.90 kcal/mol	Ruscic G3X
3.8	5483.3	CH2CHCHO (g, trans)&nbsp→ CH2CHCHO (g, cis)&nbsp	Δ_rH&deg(0 K) = 2.05 ± 1.0 kcal/mol	Ruscic CBS-n
1.6	5480.5	CH2CHCHO (g, trans)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 3.49 ± 0.85 kcal/mol	Ruscic W1RO
1.5	5480.1	CH2CHCHO (g, trans)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 3.50 ± 0.90 kcal/mol	Ruscic G3X
1.5	5480.4	CH2CHCHO (g, trans)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 3.51 ± 0.90 kcal/mol	Ruscic CBS-n
1.5	5480.2	CH2CHCHO (g, trans)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 3.14 ± 0.90 kcal/mol	Ruscic G4
1.3	3070.1	CH2CHCHCH2 (g)&nbsp+ 2 H2 (g)&nbsp→ CH3CH2CH2CH3 (g)&nbsp	Δ_rH&deg(355.15 K) = -57.079 ± 0.10 kcal/mol	Kistiakowsky 1936, Prosen 1945c
1.2	5480.3	CH2CHCHO (g, trans)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 3.30 ± 1.0 kcal/mol	Ruscic CBS-n
0.7	5484.5	CH2CHCHO (g, trans)&nbsp→ CH3CHCO (g)&nbsp	Δ_rH&deg(0 K) = 0.29 ± 1.2 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated đồ sộ the Δ_fH° of CH2CHCHO (g, cis)

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 đồ sộ 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
45.9	Acrolein	CH2CHCHO (g, trans)	-55.3	-65.7	± 1.2	kJ/mol	56.0633 ± 0.0024	107-02-8*1
45.9	Acrolein	CH2CHCHO (g)	-55.3	-65.4	± 1.2	kJ/mol	56.0633 ± 0.0024	107-02-8*0
39.3	Acrolein	CH2CHCHO (cr,l)		-95.8	± 1.4	kJ/mol	56.0633 ± 0.0024	107-02-8*500
20.6	1,3-Butadiene	CH2CHCHCH2 (g)	125.30	110.82	± 0.36	kJ/mol	54.0904 ± 0.0032	106-99-0*0
9.4	n-Butane	CH3CH2CH2CH3 (g)	-98.47	-125.78	± 0.25	kJ/mol	58.1222 ± 0.0033	106-97-8*0
8.9	Methylketene	CH3CHCO (g)	-54.7	-64.2	± 1.1	kJ/mol	56.0633 ± 0.0024	6004-44-0*0
6.2	Formaldehyde	CH2O (g)	-105.377	-109.215	± 0.097	kJ/mol	30.02598 ± 0.00087	50-00-0*0
6.2	Formaldehyde	CH2O (g, singlet)	-105.377	-109.215	± 0.097	kJ/mol	30.02598 ± 0.00087	50-00-0*2
6.2	Formaldehyde	CH2O (g, triplet)	196.014	192.683	± 0.097	kJ/mol	30.02598 ± 0.00087	50-00-0*1
6.2	Formyl	HCO (g)	41.393	41.770	± 0.097	kJ/mol	29.01804 ± 0.00086	2597-44-6*0

Most Influential reactions involving CH2CHCHO (g, cis)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited đồ sộ no more than thở đôi mươi largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
0.140	5483.5	CH2CHCHO (g, trans)&nbsp→ CH2CHCHO (g, cis)&nbsp	Δ_rH&deg(0 K) = 2.06 ± 0.85 kcal/mol	Ruscic W1RO
0.140	5481.5	CH2CHCHO (g, cis)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 1.43 ± 0.85 kcal/mol	Ruscic W1RO
0.124	5481.2	CH2CHCHO (g, cis)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 1.05 ± 0.90 kcal/mol	Ruscic G4
0.124	5483.1	CH2CHCHO (g, trans)&nbsp→ CH2CHCHO (g, cis)&nbsp	Δ_rH&deg(0 K) = 2.09 ± 0.90 kcal/mol	Ruscic G3X
0.124	5481.4	CH2CHCHO (g, cis)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 1.45 ± 0.90 kcal/mol	Ruscic CBS-n
0.124	5481.1	CH2CHCHO (g, cis)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 1.40 ± 0.90 kcal/mol	Ruscic G3X
0.124	5483.2	CH2CHCHO (g, trans)&nbsp→ CH2CHCHO (g, cis)&nbsp	Δ_rH&deg(0 K) = 2.09 ± 0.90 kcal/mol	Ruscic G4
0.124	5483.4	CH2CHCHO (g, trans)&nbsp→ CH2CHCHO (g, cis)&nbsp	Δ_rH&deg(0 K) = 2.06 ± 0.90 kcal/mol	Ruscic CBS-n
0.101	5483.3	CH2CHCHO (g, trans)&nbsp→ CH2CHCHO (g, cis)&nbsp	Δ_rH&deg(0 K) = 2.05 ± 1.0 kcal/mol	Ruscic CBS-n
0.101	5481.3	CH2CHCHO (g, cis)&nbsp+ CH2CH2 (g)&nbsp→ CH2CHCHCH2 (g)&nbsp+ CH2O (g)&nbsp	Δ_rH&deg(0 K) = 1.25 ± 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 đồ sộ 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. 1.122p of the Thermochemical Network (2020); available at ATcT.anl.gov
4		P. B. Changala, T. L. Nguyen, J. H. Baraban, G. B. Ellison, J. F. Stanton, D. H. Bross, and B. Ruscic, Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide. J. Phys. Chem. A 121, 8799-8806 (2017) [DOI: 10.1021/acs.jpca.7b06221] (highlighted on the journal cover)
5		D. Feller, D. H. Bross, and B. Ruscic, Enthalpy of Formation of N2H4 (Hydrazine) Revisited. J. Phys. Chem. A 121, 6187-6198 (2017) [DOI: 10.1021/acs.jpca.7b06017]
6		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]

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 đồ sộ estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [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 trang web 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 3 chiều. 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.

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