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].

1,2-Diphenylethane

Formula: C6H5CH2CH2C6H5 (g)

CAS RN: 103-29-7

ATcT ID: 103-29-7*0

SMILES: c1ccccc1CCc2ccccc2

InChI: InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChIKey: QWUWMCYKGHVNAV-UHFFFAOYSA-N

Hills Formula: C14H14

2D Image:

Aliases: C6H5CH2CH2C6H5; 1,2-Diphenylethane; Bibenzyl; Dibenzyl; 1,1'-(1,2-ethanediyl)bisbenzene; sym-Diphenylethane; s-Diphenylethane; (Phenylethyl)benzene; Dihydrostilbene; NSC 30686; 1,1'-(1,2-Ethanediyl)dibenzene

Relative Molecular Mass: 182.2610 ± 0.0112

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
180.69	142.20	± 0.76	kJ/mol

3D Image of C6H5CH2CH2C6H5 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of C6H5CH2CH2C6H5 (g)

The 8 contributors listed below account for 90.1% of the provenance of Δ_fH° of C6H5CH2CH2C6H5 (g).

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
44.1	9187.4	C6H5CH2CH2C6H5 (cr,l) + 35/2 O2 (g) → 14 CO2 (g) + 7 H2O (cr,l)	Δ_rH°(298.15 K) = -7559.6 ± 1 kJ/mol	Coops 1953, Cox 1970
37.2	9187.1	C6H5CH2CH2C6H5 (cr,l) + 35/2 O2 (g) → 14 CO2 (g) + 7 H2O (cr,l)	Δ_rH°(298.15 K) = -1807.22 ± 0.26 kcal/mol	Coleman 1966
2.2	9186.1	C6H5CH2CH2C6H5 (g) → 2 C6H5CH2 (g)	Δ_rG°(1200 K) = 82.5 ± 4 kJ/mol	Hippler 1990, Muller-Markgraf 1988, 3rd Law, est unc
2.1	2228.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
1.2	9188.4	C6H5CH2CH2C6H5 (cr,l) → C6H5CH2CH2C6H5 (g)	Δ_rH°(370 K) = 63.90 ± 0.10 kJ/mol	Messerly 1988, note unc2
1.2	9187.2	C6H5CH2CH2C6H5 (cr,l) + 35/2 O2 (g) → 14 CO2 (g) + 7 H2O (cr,l)	Δ_rH°(298.15 K) = -1805.57 ± 0.72 (×1.957) kcal/mol	Parks 1946
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
0.8	2228.4	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.038 kJ/mol	Lewis 1965, note CO2d

Top 10 species with enthalpies of formation correlated to the Δ_fH° of C6H5CH2CH2C6H5 (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
99.2	1,2-Diphenylethane	C6H5CH2CH2C6H5 (cr,l)	84.79	51.04	± 0.75	kJ/mol	182.2610 ± 0.0112	103-29-7*500
27.4	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.673	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
24.6	Carbon dioxide	CO2 (g)	-393.111	-393.478	± 0.015	kJ/mol	44.00950 ± 0.00100	124-38-9*0
24.4	Carbon dioxide cation	[CO2]+ (g)	936.089	936.924	± 0.017	kJ/mol	44.00895 ± 0.00100	12181-61-2*0
22.6	Benzoic acid	C6H5C(O)OH (cr,l)	-367.34	-384.75	± 0.17	kJ/mol	122.1213 ± 0.0056	65-85-0*500
22.4	Succinic acid	(CH2C(O)OH)2 (cr,l)	-918.50	-940.23	± 0.12	kJ/mol	118.0880 ± 0.0034	110-15-6*500
19.7	Carbon dioxide	CO2 (aq, undissoc)		-412.868	± 0.018	kJ/mol	44.00950 ± 0.00100	124-38-9*1000
19.5	Benzoic acid	C6H5C(O)OH (g)	-274.34	-294.14	± 0.19	kJ/mol	122.1213 ± 0.0056	65-85-0*0
19.5	Hydrogen carbonate	[HOC(O)O]- (aq)		-689.868	± 0.039	kJ/mol	61.0174 ± 0.0012	71-52-3*800
18.2	Water	H2O (cr,l)	-286.276	-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500

Most Influential reactions involving C6H5CH2CH2C6H5 (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
0.890	9188.4	C6H5CH2CH2C6H5 (cr,l) → C6H5CH2CH2C6H5 (g)	Δ_rH°(370 K) = 63.90 ± 0.10 kJ/mol	Messerly 1988, note unc2
0.085	9186.1	C6H5CH2CH2C6H5 (g) → 2 C6H5CH2 (g)	Δ_rG°(1200 K) = 82.5 ± 4 kJ/mol	Hippler 1990, Muller-Markgraf 1988, 3rd Law, est unc
0.046	9188.6	C6H5CH2CH2C6H5 (cr,l) → C6H5CH2CH2C6H5 (g)	Δ_rH°(373.31 K) = 15.33 ± 0.10 (×1.044) kcal/mol	Sasse 1989, est unc
0.042	9188.1	C6H5CH2CH2C6H5 (cr,l) → C6H5CH2CH2C6H5 (g)	Δ_rH°(298.15 K) = 21.84 ± 0.11 kcal/mol	Morawetz 1972
0.030	9186.3	C6H5CH2CH2C6H5 (g) → 2 C6H5CH2 (g)	Δ_rH°(0 K) = 67.13 ± 1.60 kcal/mol	Ruscic G4
0.018	9188.2	C6H5CH2CH2C6H5 (cr,l) → C6H5CH2CH2C6H5 (g)	Δ_rH°(298.15 K) = 91.5 ± 0.7 kJ/mol	Osborn 1980
0.016	9186.4	C6H5CH2CH2C6H5 (g) → 2 C6H5CH2 (g)	Δ_rH°(0 K) = 68.25 ± 2.16 kcal/mol	Ruscic CBS-n
0.007	9186.5	C6H5CH2CH2C6H5 (g) → 2 C6H5CH2 (g)	Δ_rH°(0 K) = 70.01 ± 1.60 (×2) kcal/mol	Ruscic CBS-n
0.003	9186.2	C6H5CH2CH2C6H5 (g) → 2 C6H5CH2 (g)	Δ_rH°(1200 K) = 258 ± 20 (×1.022) kJ/mol	Hippler 1990, Muller-Markgraf 1988, 2nd Law, est unc
0.001	9188.5	C6H5CH2CH2C6H5 (cr,l) → C6H5CH2CH2C6H5 (g)	Δ_rH°(308.42 K) = 22.20 ± 0.10 (×5.187) kcal/mol	Sasse 1989, est unc

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.