Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
1,5-HexadieneCH2CHCH2CH2CHCH2 (g)C=CCCC=C108.3983.79± 0.40kJ/mol82.1436 ±
0.0049		592-42-7*0

Top contributors to the provenance of ΔfH° of CH2CHCH2CH2CHCH2 (g)

The 14 contributors listed below account for 90.3% of the provenance of ΔfH° of CH2CHCH2CH2CHCH2 (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
31.62654.1 CH2CHCH2CH2CHCH2 (cr,l) → CH2CHCH2CH2CHCH2 (g) ΔrH°(298.15 K) = 29.24 ± 0.30 kJ/molThermoData 2004
30.12653.1 CH2CHCH2CH2CHCH2 (cr,l) + 17/2 O2 (g) → 5 H2O (cr,l) + 6 CO2 (g) ΔrH°(298.15 K) = -918.81 ± 0.07 kcal/molCoops 1946, Cox 1970
16.22652.1 CH2CHCH2CH2CHCH2 (g) + 2 H2 (g) → CH3CH2CH2CH2CH2CH3 (g) ΔrH°(355.15 K) = -60.525 ± 0.150 kcal/molKistiakowsky 1936, Cox 1970
5.5117.2 1/2 O2 (g) + H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
1.41519.7 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/molHawtin 1966, note CO2e
1.02631.2 CH3CH2CH2CH2CH2CH3 (l) + 19/2 O2 (g) → 6 CO2 (g) + 7 H2O (cr,l) ΔrH°(298.15 K) = -995.01 ± 0.13 kcal/molGood 1969
0.61642.1 2 H2 (g) + C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
0.62631.3 CH3CH2CH2CH2CH2CH3 (l) + 19/2 O2 (g) → 6 CO2 (g) + 7 H2O (cr,l) ΔrH°(298.15 K) = -995.00 ± 0.17 kcal/molJessup 1937, Prosen 1945
0.51641.4 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -890.61 ± 0.21 kJ/molDale 2002
0.51519.5 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.468 ± 0.038 kJ/molFraser 1952, note CO2f
0.51519.4 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.462 ± 0.038 kJ/molLewis 1965, note CO2d
0.42631.1 CH3CH2CH2CH2CH2CH3 (l) + 19/2 O2 (g) → 6 CO2 (g) + 7 H2O (cr,l) ΔrH°(298.15 K) = -4162.98 ± 0.83 kJ/molProsen 1944b
0.31641.6 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -890.44 ± 0.26 kJ/molGOMB Ref Calorimeter, Alexandrov 2002
0.31519.9 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -94.051 ± 0.011 kcal/molProsen 1944a, Cox 1970, NBS TN270, NBS Tables 1989

Top 10 species with enthalpies of formation correlated to the ΔfH° of CH2CHCH2CH2CHCH2 (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
71.2 1,5-HexadieneCH2CHCH2CH2CHCH2 (cr,l)C=CCCC=C54.43± 0.32kJ/mol82.1436 ±
0.0049		592-42-7*500
41.4 n-HexaneCH3CH2CH2CH2CH2CH3 (g)CCCCCC-130.06-166.93± 0.34kJ/mol86.1754 ±
0.0049		110-54-3*0
41.0 n-HexaneCH3CH2CH2CH2CH2CH3 (l)CCCCCC-179.99-198.64± 0.34kJ/mol86.1754 ±
0.0049		110-54-3*500
35.6 WaterH2O (g)O-238.931-241.834± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*0
35.6 WaterH2O (cr, l, eq.press.)O-286.302-285.830± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*499
35.6 WaterH2O (l, eq.press.)O-285.830± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*589
35.6 WaterH2O (l)O-285.828± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*590
35.6 Oxonium[H3O]+ (aq)[OH3+]-285.828± 0.027kJ/mol19.02267 ±
0.00037		13968-08-6*800
35.6 WaterH2O (cr,l)O-286.300-285.828± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*500
35.6 WaterH2O (g, para)O-238.931-241.834± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*2

Most Influential reactions involving CH2CHCH2CH2CHCH2 (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
0.8612654.1 CH2CHCH2CH2CHCH2 (cr,l) → CH2CHCH2CH2CHCH2 (g) ΔrH°(298.15 K) = 29.24 ± 0.30 kJ/molThermoData 2004
0.4052652.1 CH2CHCH2CH2CHCH2 (g) + 2 H2 (g) → CH3CH2CH2CH2CH2CH3 (g) ΔrH°(355.15 K) = -60.525 ± 0.150 kcal/molKistiakowsky 1936, Cox 1970
0.0042650.3 CH2CHCH2CH2CHCH2 (g) → 6 C (g) + 10 H (g) ΔrH°(0 K) = 1511.58 ± 1.60 kcal/molRuscic CBS-n
0.0042650.2 CH2CHCH2CH2CHCH2 (g) → 6 C (g) + 10 H (g) ΔrH°(0 K) = 1509.85 ± 1.60 kcal/molRuscic G4
0.0042650.1 CH2CHCH2CH2CHCH2 (g) → 6 C (g) + 10 H (g) ΔrH°(0 K) = 1509.71 ± 1.72 kcal/molRuscic G3X
0.0002651.1 2 CH2CHCH2 (g) → CH2CHCH2CH2CHCH2 (g) ΔrG°(950 K) = -23.1 ± 10 kcal/molRossi 1979, est unc, 3rd Law
0.0002651.2 2 CH2CHCH2 (g) → CH2CHCH2CH2CHCH2 (g) ΔrH°(950 K) = -56.1 ± 10 kcal/molRossi 1979, est unc, 2nd Law
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 21st 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. 1.122 of the Thermochemical Network (2016); available at ATcT.anl.gov
4   B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5   S. J. Klippenstein, L. B. Harding, and B. Ruscic,
Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.
J. Phys. Chem. A 121, 6580-6602 (2017) [DOI: 10.1021/acs.jpca.7b05945]
6   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]
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.