Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

trans-Cycloheptene

Formula: CH2(CHCHCH2CH2CH2CH2 (g)

CAS RN: 45509-99-7

ATcT ID: 45509-99-7*0

SMILES: C1CCC=CCC1

InChI: InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2

InChIKey: ZXIJMRYMVAMXQP-UHFFFAOYSA-N

SMILES: C1CC/C=C/CC1

InChI: InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2/b2-1+

InChIKey: ZXIJMRYMVAMXQP-OWOJBTEDSA-N

Hills Formula: C7H12

2D Image:

Aliases: CH2(CHCHCH2CH2CH2CH2); trans-Cycloheptene; t-Cycloheptene; (1E)-Cycloheptene; cyc-t-C7H12

Relative Molecular Mass: 96.1702 ± 0.0057

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
141.8	103.8	± 1.9	kJ/mol

3D Image of CH2(CHCHCH2CH2CH2CH2 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH2(CHCHCH2CH2CH2CH2 (g)

The 6 contributors listed below account for 90.7% of the provenance of Δ_fH° of CH2(CHCHCH2CH2CH2CH2 (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
19.0	6631.7	CH2(CHCHCH2CH2CH2CH2 (g) → CH2(CHCHCH2CH2CH2CH2 (g)	Δ_rH°(0 K) = -27.37 ± 0.85 kcal/mol	Ruscic W1RO
17.0	6631.4	CH2(CHCHCH2CH2CH2CH2 (g) → CH2(CHCHCH2CH2CH2CH2 (g)	Δ_rH°(0 K) = -26.96 ± 0.90 kcal/mol	Ruscic G4
17.0	6631.6	CH2(CHCHCH2CH2CH2CH2 (g) → CH2(CHCHCH2CH2CH2CH2 (g)	Δ_rH°(0 K) = -27.06 ± 0.90 kcal/mol	Ruscic CBS-n
17.0	6631.3	CH2(CHCHCH2CH2CH2CH2 (g) → CH2(CHCHCH2CH2CH2CH2 (g)	Δ_rH°(0 K) = -27.06 ± 0.90 kcal/mol	Ruscic G3X
13.7	6631.5	CH2(CHCHCH2CH2CH2CH2 (g) → CH2(CHCHCH2CH2CH2CH2 (g)	Δ_rH°(0 K) = -27.04 ± 1.0 kcal/mol	Ruscic CBS-n
6.7	6625.1	CH2(CHCHCH2CH2CH2CH2 (g) + H2 (g) → CH2(CH2CH2CH2CH2CH2C (g)	Δ_rH°(355.15 K) = -26.521 ± 0.150 kcal/mol	Conn 1939

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2(CHCHCH2CH2CH2CH2 (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
40.0	Cycloheptene	CH2(CHCHCH2CH2CH2CH2 (g)	28.40	-8.83	± 0.75	kJ/mol	96.1702 ± 0.0057	628-92-2*0
25.6	Cycloheptane	CH2(CH2CH2CH2CH2CH2C (g)	-72.53	-118.03	± 0.52	kJ/mol	98.1861 ± 0.0057	291-64-5*0
23.9	Cycloheptane	CH2(CH2CH2CH2CH2CH2C (cr,l)	-126.67	-156.56	± 0.50	kJ/mol	98.1861 ± 0.0057	291-64-5*500
18.9	1,3-Cycloheptadiene	CH2(CHCHCHCHCH2CH2) (g, c-c)	123.54	94.43	± 0.78	kJ/mol	94.1543 ± 0.0056	4054-38-0*1
18.2	Cycloheptene	CH2(CHCHCH2CH2CH2CH2 (cr,l)	-25.3	-46.4	± 1.7	kJ/mol	96.1702 ± 0.0057	628-92-2*500
8.5	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.995	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
8.2	Cycloheptatriene	CH2(CHCHCHCHCHCH) (g)	207.43	184.01	± 0.94	kJ/mol	92.1384 ± 0.0056	544-25-2*0
8.0	Cycloheptatriene	CH2(CHCHCHCHCHCH) (cr,l)	154.07	145.29	± 0.96	kJ/mol	92.1384 ± 0.0056	544-25-2*500
8.0	Cyclopentene	CH2(CH2CHCHCH2) (g)	59.58	35.32	± 0.46	kJ/mol	68.1170 ± 0.0040	142-29-0*0
8.0	Cyclopentane	CH2(CH2CH2CH2CH2) (g)	-43.70	-76.27	± 0.41	kJ/mol	70.1329 ± 0.0041	287-92-3*0

Most Influential reactions involving CH2(CHCHCH2CH2CH2CH2 (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
0.227	6631.7	CH2(CHCHCH2CH2CH2CH2 (g) → CH2(CHCHCH2CH2CH2CH2 (g)	Δ_rH°(0 K) = -27.37 ± 0.85 kcal/mol	Ruscic W1RO
0.202	6631.6	CH2(CHCHCH2CH2CH2CH2 (g) → CH2(CHCHCH2CH2CH2CH2 (g)	Δ_rH°(0 K) = -27.06 ± 0.90 kcal/mol	Ruscic CBS-n
0.202	6631.3	CH2(CHCHCH2CH2CH2CH2 (g) → CH2(CHCHCH2CH2CH2CH2 (g)	Δ_rH°(0 K) = -27.06 ± 0.90 kcal/mol	Ruscic G3X
0.202	6631.4	CH2(CHCHCH2CH2CH2CH2 (g) → CH2(CHCHCH2CH2CH2CH2 (g)	Δ_rH°(0 K) = -26.96 ± 0.90 kcal/mol	Ruscic G4
0.164	6631.5	CH2(CHCHCH2CH2CH2CH2 (g) → CH2(CHCHCH2CH2CH2CH2 (g)	Δ_rH°(0 K) = -27.04 ± 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 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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
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		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]
8		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 [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.