Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Ethylbenzene

Formula: C6H5CH2CH3 (g)

CAS RN: 100-41-4

ATcT ID: 100-41-4*0

SMILES: c1ccc(cc1)CC

InChI: InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChIKey: YNQLUTRBYVCPMQ-UHFFFAOYSA-N

Hills Formula: C8H10

2D Image:

Aliases: C6H5CH2CH3; Ethylbenzene; Ethyl benzene; Phenylethane; NSC 406903; UN 1175; alpha-Methyltoluene

Relative Molecular Mass: 106.1650 ± 0.0064

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
58.41	29.94	± 0.52	kJ/mol

3D Image of C6H5CH2CH3 (g)

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Top contributors to the provenance of Δ_fH° of C6H5CH2CH3 (g)

The 20 contributors listed below account only for 76.3% of the provenance of Δ_fH° of C6H5CH2CH3 (g).
A total of 42 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
41.6	7084.1	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
9.9	7089.1	C6H5CHCH2 (g) + H2 (g) → C6H5CH2CH3 (g)	Δ_rH°(355 K) = -28.56 ± 0.22 kcal/mol	Dolliver 1937
2.9	7090.1	C6H5CHCH2 (cr,l) → C6H5CHCH2 (g)	Δ_rH°(298.15 K) = 10.50 ± 0.10 kcal/mol	Pitzer 1946, Guttman 1943, Prosen 1945c
2.6	7091.2	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
1.7	7091.1	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
1.4	7082.5	C6H5CH2CH3 (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = -0.01 ± 0.85 kcal/mol	Ruscic W1RO
1.4	2228.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
1.3	7081.5	C6H5CH2CH3 (g) + CH4 (g) → C6H5CH3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = 2.77 ± 0.9 kcal/mol	Ruscic W1RO
1.3	7082.4	C6H5CH2CH3 (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.35 ± 0.90 kcal/mol	Ruscic CBS-n
1.3	7082.1	C6H5CH2CH3 (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.35 ± 0.90 kcal/mol	Ruscic G3X
1.3	7082.2	C6H5CH2CH3 (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.44 ± 0.90 kcal/mol	Ruscic G4
1.0	7081.2	C6H5CH2CH3 (g) + CH4 (g) → C6H5CH3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = 3.49 ± 1.0 kcal/mol	Ruscic G4
1.0	7081.4	C6H5CH2CH3 (g) + CH4 (g) → C6H5CH3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = 3.31 ± 1.0 kcal/mol	Ruscic CBS-n
1.0	7082.3	C6H5CH2CH3 (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.31 ± 1.0 kcal/mol	Ruscic CBS-n
1.0	7094.5	C6H5CCH (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CCH (g)	Δ_rH°(0 K) = 0.02 ± 0.85 kcal/mol	Ruscic W1RO
1.0	7125.5	C6H4(CH2CH2CH2) (g) + CH3CHCHCH3 (g, trans) → C6H5CH2CH3 (g) + CH2(CH2CHCHCH2) (g)	Δ_rH°(0 K) = 3.94 ± 0.85 kcal/mol	Ruscic W1RO
0.9	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
0.9	7094.2	C6H5CCH (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CCH (g)	Δ_rH°(0 K) = -0.23 ± 0.90 kcal/mol	Ruscic G4
0.9	7094.4	C6H5CCH (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CCH (g)	Δ_rH°(0 K) = 0.53 ± 0.90 kcal/mol	Ruscic CBS-n
0.9	7094.1	C6H5CCH (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CCH (g)	Δ_rH°(0 K) = 0.14 ± 0.90 kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of C6H5CH2CH3 (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
99.4	Ethylbenzene	C6H5CH2CH3 (cr,l)		-12.32	± 0.52	kJ/mol	106.1650 ± 0.0064	100-41-4*500
43.2	Phenylethene	C6H5CHCH2 (g)	169.89	148.55	± 0.51	kJ/mol	104.1491 ± 0.0064	100-42-5*0
32.2	Phenylethene	C6H5CHCH2 (cr,l)		104.47	± 0.47	kJ/mol	104.1491 ± 0.0064	100-42-5*500
25.3	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.673	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
21.5	Toluene	C6H5CH3 (g)	73.35	50.06	± 0.31	kJ/mol	92.1384 ± 0.0056	108-88-3*0
21.4	Toluene	C6H5CH3 (l)	19.78	12.03	± 0.31	kJ/mol	92.1384 ± 0.0056	108-88-3*500
20.5	Phenylacetylene	C6H5CCH (g)	332.78	317.62	± 0.69	kJ/mol	102.1332 ± 0.0064	536-74-3*0
20.4	Carbon dioxide	CO2 (g)	-393.111	-393.478	± 0.015	kJ/mol	44.00950 ± 0.00100	124-38-9*0
20.4	Succinic acid	(CH2C(O)OH)2 (cr,l)	-918.50	-940.23	± 0.12	kJ/mol	118.0880 ± 0.0034	110-15-6*500
20.2	Carbon dioxide cation	[CO2]+ (g)	936.089	936.924	± 0.017	kJ/mol	44.00895 ± 0.00100	12181-61-2*0

Most Influential reactions involving C6H5CH2CH3 (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
0.487	7083.2	C6H5CH2CH3 (cr,l) → C6H5CH2CH3 (g)	Δ_rH°(298.15 K) = 42.27 ± 0.08 kJ/mol	Osborne 1947, note unc2, Guthrie 1944, Hossenlopp 1981
0.348	7089.1	C6H5CHCH2 (g) + H2 (g) → C6H5CH2CH3 (g)	Δ_rH°(355 K) = -28.56 ± 0.22 kcal/mol	Dolliver 1937
0.311	7083.1	C6H5CH2CH3 (cr,l) → C6H5CH2CH3 (g)	Δ_rH°(298.15 K) = 42.26 ± 0.10 kJ/mol	Majer 1985
0.197	7083.3	C6H5CH2CH3 (cr,l) → C6H5CH2CH3 (g)	Δ_rH°(298.15 K) = 10.10 ± 0.03 kcal/mol	Prosen 1946a, est unc
0.060	7125.5	C6H4(CH2CH2CH2) (g) + CH3CHCHCH3 (g, trans) → C6H5CH2CH3 (g) + CH2(CH2CHCHCH2) (g)	Δ_rH°(0 K) = 3.94 ± 0.85 kcal/mol	Ruscic W1RO
0.053	7125.4	C6H4(CH2CH2CH2) (g) + CH3CHCHCH3 (g, trans) → C6H5CH2CH3 (g) + CH2(CH2CHCHCH2) (g)	Δ_rH°(0 K) = 4.82 ± 0.90 kcal/mol	Ruscic CBS-n
0.053	7125.1	C6H4(CH2CH2CH2) (g) + CH3CHCHCH3 (g, trans) → C6H5CH2CH3 (g) + CH2(CH2CHCHCH2) (g)	Δ_rH°(0 K) = 4.63 ± 0.90 kcal/mol	Ruscic G3X
0.053	7125.2	C6H4(CH2CH2CH2) (g) + CH3CHCHCH3 (g, trans) → C6H5CH2CH3 (g) + CH2(CH2CHCHCH2) (g)	Δ_rH°(0 K) = 4.31 ± 0.90 kcal/mol	Ruscic G4
0.046	7094.5	C6H5CCH (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CCH (g)	Δ_rH°(0 K) = 0.02 ± 0.85 kcal/mol	Ruscic W1RO
0.043	7125.3	C6H4(CH2CH2CH2) (g) + CH3CHCHCH3 (g, trans) → C6H5CH2CH3 (g) + CH2(CH2CHCHCH2) (g)	Δ_rH°(0 K) = 4.60 ± 1.00 kcal/mol	Ruscic CBS-n
0.041	7094.2	C6H5CCH (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CCH (g)	Δ_rH°(0 K) = -0.23 ± 0.90 kcal/mol	Ruscic G4
0.041	7094.1	C6H5CCH (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CCH (g)	Δ_rH°(0 K) = 0.14 ± 0.90 kcal/mol	Ruscic G3X
0.041	7094.4	C6H5CCH (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CCH (g)	Δ_rH°(0 K) = 0.53 ± 0.90 kcal/mol	Ruscic CBS-n
0.033	7094.3	C6H5CCH (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CCH (g)	Δ_rH°(0 K) = 0.14 ± 1.0 kcal/mol	Ruscic CBS-n
0.024	7087.5	C6H5CHCH2 (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.40 ± 0.85 kcal/mol	Ruscic W1RO
0.023	7082.5	C6H5CH2CH3 (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = -0.01 ± 0.85 kcal/mol	Ruscic W1RO
0.021	7087.1	C6H5CHCH2 (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.26 ± 0.90 kcal/mol	Ruscic G3X
0.021	7087.2	C6H5CHCH2 (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.04 ± 0.90 kcal/mol	Ruscic G4
0.021	7087.4	C6H5CHCH2 (g) + CH3CH2CH3 (g) → C6H5CH2CH3 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.10 ± 0.90 kcal/mol	Ruscic CBS-n
0.021	7086.5	C6H5CHCH2 (g) + CH3CH3 (g) → C6H5CH2CH3 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 4.16 ± 0.9 kcal/mol	Ruscic W1RO

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.