Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

Phenylethene

Formula: C6H5CHCH2 (g)

CAS RN: 100-42-5

ATcT ID: 100-42-5*0

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
169.92	148.59	± 0.51	kJ/mol

3D Image of C6H5CHCH2 (g)

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Top contributors to the provenance of Δ_fH° of C6H5CHCH2 (g)

The 20 contributors listed below account only for 81.2% of the provenance of Δ_fH° of C6H5CHCH2 (g).
A total of 36 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
19.7	6786.1	C6H5CHCH2 (cr,l) → C6H5CHCH2 (g)	Δ_rH°(298.15 K) = 10.50 ± 0.10 kcal/mol	Pitzer 1946, Guttman 1943, Prosen 1945c
18.2	6787.2	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
12.1	6787.1	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
9.7	6785.1	C6H5CHCH2 (g) + H2 (g) → C6H5CH2CH3 (g)	Δ_rH°(355 K) = -28.56 ± 0.22 kcal/mol	Dolliver 1937, Dolliver 1937
6.1	6780.1	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
1.4	2142.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
1.3	6784.5	C6H5CHCH2 (g) + CH4 (g) → C6H5CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 6.93 ± 0.9 kcal/mol	Ruscic W1RO
1.1	6784.4	C6H5CHCH2 (g) + CH4 (g) → C6H5CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 7.25 ± 1.0 kcal/mol	Ruscic CBS-n
1.1	6784.2	C6H5CHCH2 (g) + CH4 (g) → C6H5CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 7.24 ± 1.0 kcal/mol	Ruscic G4
1.0	6789.5	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -1.38 ± 0.85 kcal/mol	Ruscic W1RO
1.0	6825.5	C6H4(CHCHCH2) (g) + CH2CHCHCH2 (g) → C6H5CHCH2 (g) + CH2(CHCHCHCH) (g)	Δ_rH°(0 K) = 2.46 ± 0.85 kcal/mol	Ruscic W1RO
0.9	6784.1	C6H5CHCH2 (g) + CH4 (g) → C6H5CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 7.29 ± 1.1 kcal/mol	Ruscic G3X
0.9	6789.4	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -0.56 ± 0.90 kcal/mol	Ruscic CBS-n
0.9	6789.1	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -1.12 ± 0.90 kcal/mol	Ruscic G3X
0.9	6789.2	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -1.28 ± 0.90 kcal/mol	Ruscic G4
0.9	6825.2	C6H4(CHCHCH2) (g) + CH2CHCHCH2 (g) → C6H5CHCH2 (g) + CH2(CHCHCHCH) (g)	Δ_rH°(0 K) = 3.29 ± 0.90 kcal/mol	Ruscic G4
0.9	6825.4	C6H4(CHCHCH2) (g) + CH2CHCHCH2 (g) → C6H5CHCH2 (g) + CH2(CHCHCHCH) (g)	Δ_rH°(0 K) = 3.49 ± 0.90 kcal/mol	Ruscic CBS-n
0.9	6825.1	C6H4(CHCHCH2) (g) + CH2CHCHCH2 (g) → C6H5CHCH2 (g) + CH2(CHCHCHCH) (g)	Δ_rH°(0 K) = 3.34 ± 0.90 kcal/mol	Ruscic G3X
0.8	125.2	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	6789.3	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -1.37 ± 1.00 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of C6H5CHCH2 (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
70.0	Phenylethene	C6H5CHCH2 (cr,l)		104.50	± 0.47	kJ/mol	104.1491 ± 0.0064	100-42-5*500
43.3	Ethylbenzene	C6H5CH2CH3 (g)	58.45	29.98	± 0.52	kJ/mol	106.1650 ± 0.0064	100-41-4*0
43.1	Ethylbenzene	C6H5CH2CH3 (cr,l)		-12.28	± 0.52	kJ/mol	106.1650 ± 0.0064	100-41-4*500
24.1	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.665	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
20.6	Carbon dioxide	CO2 (g)	-393.110	-393.476	± 0.015	kJ/mol	44.00950 ± 0.00100	124-38-9*0
20.4	Carbon dioxide cation	[CO2]+ (g)	936.090	936.925	± 0.017	kJ/mol	44.00895 ± 0.00100	12181-61-2*0
20.0	Phenylacetylene	C6H5CCH (g)	332.81	317.65	± 0.69	kJ/mol	102.1332 ± 0.0064	536-74-3*0
19.7	Phenylacetylene	C6H5CCH (cr,l)		273.87	± 0.71	kJ/mol	102.1332 ± 0.0064	536-74-3*500
19.6	Succinic acid	(CH2C(O)OH)2 (cr,l)	-918.47	-940.20	± 0.12	kJ/mol	118.0880 ± 0.0034	110-15-6*500
19.6	Benzoic acid	C6H5C(O)OH (cr,l)	-367.31	-384.73	± 0.17	kJ/mol	122.1213 ± 0.0056	65-85-0*500

Most Influential reactions involving C6H5CHCH2 (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
0.818	6786.1	C6H5CHCH2 (cr,l) → C6H5CHCH2 (g)	Δ_rH°(298.15 K) = 10.50 ± 0.10 kcal/mol	Pitzer 1946, Guttman 1943, Prosen 1945c
0.348	6785.1	C6H5CHCH2 (g) + H2 (g) → C6H5CH2CH3 (g)	Δ_rH°(355 K) = -28.56 ± 0.22 kcal/mol	Dolliver 1937, Dolliver 1937
0.060	6825.5	C6H4(CHCHCH2) (g) + CH2CHCHCH2 (g) → C6H5CHCH2 (g) + CH2(CHCHCHCH) (g)	Δ_rH°(0 K) = 2.46 ± 0.85 kcal/mol	Ruscic W1RO
0.053	6825.1	C6H4(CHCHCH2) (g) + CH2CHCHCH2 (g) → C6H5CHCH2 (g) + CH2(CHCHCHCH) (g)	Δ_rH°(0 K) = 3.34 ± 0.90 kcal/mol	Ruscic G3X
0.053	6825.2	C6H4(CHCHCH2) (g) + CH2CHCHCH2 (g) → C6H5CHCH2 (g) + CH2(CHCHCHCH) (g)	Δ_rH°(0 K) = 3.29 ± 0.90 kcal/mol	Ruscic G4
0.053	6825.4	C6H4(CHCHCH2) (g) + CH2CHCHCH2 (g) → C6H5CHCH2 (g) + CH2(CHCHCHCH) (g)	Δ_rH°(0 K) = 3.49 ± 0.90 kcal/mol	Ruscic CBS-n
0.047	6789.5	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -1.38 ± 0.85 kcal/mol	Ruscic W1RO
0.043	6825.3	C6H4(CHCHCH2) (g) + CH2CHCHCH2 (g) → C6H5CHCH2 (g) + CH2(CHCHCHCH) (g)	Δ_rH°(0 K) = 3.17 ± 1.00 kcal/mol	Ruscic CBS-n
0.042	6789.2	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -1.28 ± 0.90 kcal/mol	Ruscic G4
0.042	6789.1	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -1.12 ± 0.90 kcal/mol	Ruscic G3X
0.042	6789.4	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -0.56 ± 0.90 kcal/mol	Ruscic CBS-n
0.034	6789.3	C6H5CCH (g) + CH3CHCH2 (g) → C6H5CHCH2 (g) + CH3CCH (g)	Δ_rH°(0 K) = -1.37 ± 1.00 kcal/mol	Ruscic CBS-n
0.024	6783.5	C6H5CHCH2 (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.40 ± 0.85 kcal/mol	Ruscic W1RO
0.021	6783.4	C6H5CHCH2 (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.10 ± 0.90 kcal/mol	Ruscic CBS-n
0.021	6783.1	C6H5CHCH2 (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.26 ± 0.90 kcal/mol	Ruscic G3X
0.021	6783.2	C6H5CHCH2 (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.04 ± 0.90 kcal/mol	Ruscic G4
0.021	6784.5	C6H5CHCH2 (g) + CH4 (g) → C6H5CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 6.93 ± 0.9 kcal/mol	Ruscic W1RO
0.021	6782.5	C6H5CHCH2 (g) + CH3CH3 (g) → C6H5CH2CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 4.16 ± 0.9 kcal/mol	Ruscic W1RO
0.017	6783.3	C6H5CHCH2 (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.52 ± 1.0 kcal/mol	Ruscic CBS-n
0.017	6784.2	C6H5CHCH2 (g) + CH4 (g) → C6H5CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 7.24 ± 1.0 kcal/mol	Ruscic G4

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. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		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]
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.