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]

Phenylethene

Formula: C6H5CHCH2 (cr,l)

CAS RN: 100-42-5

ATcT ID: 100-42-5*500

SMILES: c1ccc(cc1)C=C

InChI: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2

InChIKey: PPBRXRYQALVLMV-UHFFFAOYSA-N

Hills Formula: C8H8

2D Image:

Aliases: C6H5CHCH2; Phenylethene; Styrene; Vinylbenzene; Vinyl benzene; Cinnamene; Ethenylbenzene; NSC 62785; Phenyletylene; Phenethylene; Styrol

Relative Molecular Mass: 104.1491 ± 0.0064

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	104.46	± 0.48	kJ/mol

Top contributors to the provenance of Δ_fH° of C6H5CHCH2 (cr,l)

The 18 contributors listed below account for 90.1% of the provenance of Δ_fH° of C6H5CHCH2 (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
40.7	6240.2	C6H5CHCH2 (cr,l) + 10 O2 (g) → 4 H2O (cr,l) + 8 CO2 (g)	Δ_rH°(298.15 K) = -4395.57 ± 0.67 kJ/mol	Roberts 1947
27.2	6240.1	C6H5CHCH2 (cr,l) + 10 O2 (g) → 4 H2O (cr,l) + 8 CO2 (g)	Δ_rH°(298.15 K) = -4394.83 ± 0.82 kJ/mol	Prosen 1945a, Prosen 1946a
4.8	6239.1	C6H5CHCH2 (cr,l) → C6H5CHCH2 (g)	Δ_rH°(298.15 K) = 10.50 ± 0.10 kcal/mol	Pitzer 1946, Guttman 1943, Prosen 1945c
4.6	6238.1	C6H5CHCH2 (g) + H2 (g) → C6H5CH2CH3 (g)	Δ_rH°(355 K) = -28.56 ± 0.22 kcal/mol	Dolliver 1937
3.3	6233.1	C6H5CH2CH3 (cr,l) + 21/2 O2 (g) → 5 H2O (cr,l) + 8 CO2 (g)	Δ_rH°(298.15 K) = -4564.80 ± 0.72 kJ/mol	Prosen 1945a, Prosen 1946a
1.8	2101.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
1.4	120.2	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	2101.4	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.038 kJ/mol	Lewis 1965, note CO2d
0.7	2101.5	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.468 ± 0.038 kJ/mol	Fraser 1952, note CO2f
0.6	6237.5	C6H5CHCH2 (g) + CH4 (g) → C6H5CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 6.93 ± 0.9 kcal/mol	Ruscic W1RO
0.5	6237.4	C6H5CHCH2 (g) + CH4 (g) → C6H5CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 7.25 ± 1.0 kcal/mol	Ruscic CBS-n
0.5	6237.2	C6H5CHCH2 (g) + CH4 (g) → C6H5CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 7.24 ± 1.0 kcal/mol	Ruscic G4
0.5	6242.5	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -1.38 ± 0.85 kcal/mol	Ruscic W1RO
0.4	2101.10	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -94.051 ± 0.011 kcal/mol	Prosen 1944a, Cox 1970, NBS TN270, NBS Tables 1989
0.4	6237.1	C6H5CHCH2 (g) + CH4 (g) → C6H5CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 7.29 ± 1.1 kcal/mol	Ruscic G3X
0.4	6242.4	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -0.56 ± 0.90 kcal/mol	Ruscic CBS-n
0.4	6242.1	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -1.12 ± 0.90 kcal/mol	Ruscic G3X
0.4	6242.2	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -1.28 ± 0.90 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of C6H5CHCH2 (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
71.6	Phenylethene	C6H5CHCH2 (g)	169.84	148.50	± 0.54	kJ/mol	104.1491 ± 0.0064	100-42-5*0
34.5	Ethylbenzene	C6H5CH2CH3 (g)	58.38	29.91	± 0.54	kJ/mol	106.1650 ± 0.0064	100-41-4*0
34.3	Ethylbenzene	C6H5CH2CH3 (cr,l)		-12.35	± 0.54	kJ/mol	106.1650 ± 0.0064	100-41-4*500
27.4	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.991	± 0.030	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
22.9	Succinic acid	(CH2C(O)OH)2 (cr,l)	-918.47	-940.19	± 0.12	kJ/mol	118.0880 ± 0.0034	110-15-6*500
22.8	Carbon dioxide	CO2 (g)	-393.110	-393.476	± 0.015	kJ/mol	44.00950 ± 0.00100	124-38-9*0
22.6	Benzoic acid	C6H5C(O)OH (cr,l)	-367.30	-384.72	± 0.17	kJ/mol	122.1213 ± 0.0056	65-85-0*500
22.6	Carbon dioxide cation	[CO2]+ (g)	936.091	936.926	± 0.017	kJ/mol	44.00895 ± 0.00100	12181-61-2*0
20.3	Hydrogen carbonate	[HOC(O)O]- (aq)		-689.858	± 0.040	kJ/mol	61.0174 ± 0.0012	71-52-3*800
20.1	Water	H2O (cr,l)	-286.268	-285.796	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*500

Most Influential reactions involving C6H5CHCH2 (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
0.837	6239.1	C6H5CHCH2 (cr,l) → C6H5CHCH2 (g)	Δ_rH°(298.15 K) = 10.50 ± 0.10 kcal/mol	Pitzer 1946, Guttman 1943, Prosen 1945c
0.449	6240.2	C6H5CHCH2 (cr,l) + 10 O2 (g) → 4 H2O (cr,l) + 8 CO2 (g)	Δ_rH°(298.15 K) = -4395.57 ± 0.67 kJ/mol	Roberts 1947
0.300	6240.1	C6H5CHCH2 (cr,l) + 10 O2 (g) → 4 H2O (cr,l) + 8 CO2 (g)	Δ_rH°(298.15 K) = -4394.83 ± 0.82 kJ/mol	Prosen 1945a, Prosen 1946a

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.