Selected ATcT [1, 2] enthalpy of formation based on version 1.122e of the Thermochemical Network [3] This version of ATcT results was generated from an expansion of version 1.122d [4] to include chemical species related to methyl acetate and methyl formate [5].
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| Species Name |
Formula |
Image |
ΔfH°(0 K) |
ΔfH°(298.15 K) |
Uncertainty |
Units |
Relative
Molecular
Mass |
ATcT ID |
| 1,3-Butadiene | CH2CHCHCH2 (g) |  | 125.32 | 110.84 | ± 0.37 | kJ/mol | 54.0904 ±
0.0032 | 106-99-0*0 |
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Representative Geometry of CH2CHCHCH2 (g) |
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| spin ON spin OFF |
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Top contributors to the provenance of ΔfH° of CH2CHCHCH2 (g)The 20 contributors listed below account only for 57.0% of the provenance of ΔfH° of CH2CHCHCH2 (g).
A total of 189 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.
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Contribution
(%) | TN
ID | Reaction | Measured Quantity | Reference | | 31.9 | 3054.1 | CH2CHCHCH2 (g) + 2 H2 (g) → CH3CH2CH2CH3 (g) | ΔrH°(355.15 K) = -57.079 ± 0.10 kcal/mol | Kistiakowsky 1936, Prosen 1945c | | 3.1 | 3061.1 | CH3CCCH3 (g) → CH2CHCHCH2 (g) | ΔrH°(298.15 K) = -8.68 ± 0.29 kcal/mol | Prosen 1951 | | 3.0 | 3053.1 | CH2CHCHCH2 (g) + 11/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l) | ΔrH°(298.15 K) = -607.15 ± 0.18 (×2.538) kcal/mol | Prosen 1951 | | 2.9 | 118.2 | 1/2 O2 (g) + H2 (g) → H2O (cr,l) | ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/mol | Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930 | | 1.8 | 3056.6 | CH2CHCHCH2 (g) + 2 CH4 (g) → CH3CH3 (g) + 2 CH2CH2 (g) | ΔrH°(0 K) = 14.29 ± 0.50 kcal/mol | Porterfield 2015, est unc | | 1.7 | 2950.1 | CH3CH2CH2CH3 (g) + 13/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) | ΔrH°(298.15 K) = -2877.52 ± 0.63 kJ/mol | Pittam 1972 | | 1.6 | 3052.7 | CH2CHCHCH2 (g) → 4 C (g) + 6 H (g) | ΔrH°(0 K) = 960.02 ± 0.60 kcal/mol | Karton 2009a | | 1.2 | 3118.1 | CH2C(CH3)CHCH2 (g) + 7 O2 (g) → 5 CO2 (g) + 4 H2O (cr,l) | ΔrH°(298.15 K) = -3186.53 ± 0.96 kJ/mol | Fraser 1955 | | 1.2 | 3052.8 | CH2CHCHCH2 (g) → 4 C (g) + 6 H (g) | ΔrH°(0 K) = 959.65 ± 0.70 kcal/mol | Porterfield 2015, est unc | | 1.1 | 3033.1 | CH2CHCH2CH3 (g) + 6 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l) | ΔrH°(298.15 K) = -649.33 ± 0.18 kcal/mol | Prosen 1951, as quoted by Cox 1970 | | 1.0 | 3059.1 | CH3CCCH3 (g) + 11/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l) | ΔrH°(298.15 K) = -615.83 ± 0.23 (×1.189) kcal/mol | Prosen 1951 | | 0.9 | 3066.7 | CH2(CH2CHCH) (g) → CH2CHCHCH2 (g) | ΔrH°(0 K) = -12.26 ± 0.4 kcal/mol | Karton 2009a | | 0.8 | 3077.5 | CH3CH2CH2CH2CH3 (g) + CH3CH2CH3 (g) → 2 CH3CH2CH2CH3 (g) | ΔrH°(0 K) = -0.12 ± 0.35 kcal/mol | Karton 2009b | | 0.6 | 5309.6 | CH3C(O)CHCH2 (g, trans) + CH2CH2 (g) → CH3CHO (g) + CH2CHCHCH2 (g) | ΔrH°(0 K) = 1.22 ± 0.50 kcal/mol | Porterfield 2015, est unc | | 0.6 | 1764.7 | C (graphite) + O2 (g) → CO2 (g) | ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/mol | Hawtin 1966, note CO2e | | 0.6 | 4978.5 | CH(CHCHCHCH) (g) + 2 CH4 (g) → CH3CHCH3 (g) + CH2CHCHCH2 (g) | ΔrH°(0 K) = 21.45 ± 0.9 kcal/mol | Ruscic W1RO | | 0.5 | 3018.1 | CH3CHCHCH3 (g, trans) + 6 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l) | ΔrH°(298.15 K) = -646.90 ± 0.23 kcal/mol | Prosen 1951, as quoted by Cox 1970 | | 0.5 | 3056.5 | CH2CHCHCH2 (g) + 2 CH4 (g) → CH3CH3 (g) + 2 CH2CH2 (g) | ΔrH°(0 K) = 14.03 ± 0.9 kcal/mol | Ruscic W1RO | | 0.5 | 1888.1 | 2 H2 (g) + C (graphite) → CH4 (g) | ΔrG°(1165 K) = 37.521 ± 0.068 kJ/mol | Smith 1946, note COf, 3rd Law | | 0.5 | 2950.2 | CH3CH2CH2CH3 (g) + 13/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) | ΔrH°(298.15 K) = -687.41 ± 0.15 (×1.874) kcal/mol | Prosen 1951 |
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Top 10 species with enthalpies of formation correlated to the ΔfH° of CH2CHCHCH2 (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.
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Correlation
Coefficent
(%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative
Molecular
Mass | ATcT ID | | 50.0 | n-Butane | CH3CH2CH2CH3 (g) |  | -98.46 | -125.77 | ± 0.26 | kJ/mol | 58.1222 ±
0.0033 | 106-97-8*0 | | 31.4 | 1-Butene | CH2CHCH2CH3 (g) |  | 21.01 | 0.06 | ± 0.38 | kJ/mol | 56.1063 ±
0.0032 | 106-98-9*0 | | 28.7 | cis-2-Butene | CH3CHCHCH3 (g, cis) |  | 14.20 | -7.07 | ± 0.41 | kJ/mol | 56.1063 ±
0.0032 | 590-18-1*0 | | 27.3 | Propane | CH3CH2CH3 (g) |  | -82.73 | -105.01 | ± 0.18 | kJ/mol | 44.0956 ±
0.0025 | 74-98-6*0 | | 27.1 | trans-2-Butene | CH3CHCHCH3 (g, trans) |  | 9.40 | -11.17 | ± 0.41 | kJ/mol | 56.1063 ±
0.0032 | 624-64-6*0 | | 26.3 | Water | H2O (l, eq.press.) |  | | -285.831 | ± 0.027 | kJ/mol | 18.01528 ±
0.00033 | 7732-18-5*589 | | 26.3 | Oxonium | [H3O]+ (aq) | ![[OH3+]](../images/1476.png) | | -285.829 | ± 0.027 | kJ/mol | 19.02267 ±
0.00037 | 13968-08-6*800 | | 26.3 | Water | H2O (l) |  | | -285.829 | ± 0.027 | kJ/mol | 18.01528 ±
0.00033 | 7732-18-5*590 | | 26.3 | Water | H2O (cr,l) |  | -286.301 | -285.829 | ± 0.027 | kJ/mol | 18.01528 ±
0.00033 | 7732-18-5*500 | | 26.3 | Water | H2O (cr, l, eq.press.) |  | -286.303 | -285.831 | ± 0.027 | kJ/mol | 18.01528 ±
0.00033 | 7732-18-5*499 |
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Most Influential reactions involving CH2CHCHCH2 (g)Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.
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Influence
Coefficient | TN
ID | Reaction | Measured Quantity | Reference | | 0.591 | 3054.1 | CH2CHCHCH2 (g) + 2 H2 (g) → CH3CH2CH2CH3 (g) | ΔrH°(355.15 K) = -57.079 ± 0.10 kcal/mol | Kistiakowsky 1936, Prosen 1945c | | 0.298 | 3066.7 | CH2(CH2CHCH) (g) → CH2CHCHCH2 (g) | ΔrH°(0 K) = -12.26 ± 0.4 kcal/mol | Karton 2009a | | 0.244 | 3061.1 | CH3CCCH3 (g) → CH2CHCHCH2 (g) | ΔrH°(298.15 K) = -8.68 ± 0.29 kcal/mol | Prosen 1951 | | 0.170 | 5309.6 | CH3C(O)CHCH2 (g, trans) + CH2CH2 (g) → CH3CHO (g) + CH2CHCHCH2 (g) | ΔrH°(0 K) = 1.22 ± 0.50 kcal/mol | Porterfield 2015, est unc | | 0.140 | 5329.5 | CH2CHCHO (g, cis) + CH2CH2 (g) → CH2CHCHCH2 (g) + CH2O (g) | ΔrH°(0 K) = 1.43 ± 0.85 kcal/mol | Ruscic W1RO | | 0.125 | 5329.1 | CH2CHCHO (g, cis) + CH2CH2 (g) → CH2CHCHCH2 (g) + CH2O (g) | ΔrH°(0 K) = 1.40 ± 0.90 kcal/mol | Ruscic G3X | | 0.125 | 5329.2 | CH2CHCHO (g, cis) + CH2CH2 (g) → CH2CHCHCH2 (g) + CH2O (g) | ΔrH°(0 K) = 1.05 ± 0.90 kcal/mol | Ruscic G4 | | 0.125 | 5329.4 | CH2CHCHO (g, cis) + CH2CH2 (g) → CH2CHCHCH2 (g) + CH2O (g) | ΔrH°(0 K) = 1.45 ± 0.90 kcal/mol | Ruscic CBS-n | | 0.105 | 5328.5 | CH2CHCHO (g, trans) + CH2CH2 (g) → CH2CHCHCH2 (g) + CH2O (g) | ΔrH°(0 K) = 3.49 ± 0.85 kcal/mol | Ruscic W1RO | | 0.101 | 5329.3 | CH2CHCHO (g, cis) + CH2CH2 (g) → CH2CHCHCH2 (g) + CH2O (g) | ΔrH°(0 K) = 1.25 ± 1.0 kcal/mol | Ruscic CBS-n | | 0.094 | 5328.2 | CH2CHCHO (g, trans) + CH2CH2 (g) → CH2CHCHCH2 (g) + CH2O (g) | ΔrH°(0 K) = 3.14 ± 0.90 kcal/mol | Ruscic G4 | | 0.094 | 5328.1 | CH2CHCHO (g, trans) + CH2CH2 (g) → CH2CHCHCH2 (g) + CH2O (g) | ΔrH°(0 K) = 3.50 ± 0.90 kcal/mol | Ruscic G3X | | 0.094 | 5328.4 | CH2CHCHO (g, trans) + CH2CH2 (g) → CH2CHCHCH2 (g) + CH2O (g) | ΔrH°(0 K) = 3.51 ± 0.90 kcal/mol | Ruscic CBS-n | | 0.081 | 5015.5 | CH(CHCHCHCHCHCH) (g) + CH2CH2 (g) → CH(CHCHCHCH) (g) + CH2CHCHCH2 (g) | ΔrH°(0 K) = 9.98 ± 0.9 kcal/mol | Ruscic W1RO | | 0.076 | 5328.3 | CH2CHCHO (g, trans) + CH2CH2 (g) → CH2CHCHCH2 (g) + CH2O (g) | ΔrH°(0 K) = 3.30 ± 1.0 kcal/mol | Ruscic CBS-n | | 0.075 | 4978.5 | CH(CHCHCHCH) (g) + 2 CH4 (g) → CH3CHCH3 (g) + CH2CHCHCH2 (g) | ΔrH°(0 K) = 21.45 ± 0.9 kcal/mol | Ruscic W1RO | | 0.071 | 4999.5 | CH2(CHCHCHCHCHCH) (g) + CH2CH2 (g) → CH2(CHCHCHCH) (g) + CH2CHCHCH2 (g) | ΔrH°(0 K) = 1.39 ± 0.9 kcal/mol | Ruscic W1RO | | 0.065 | 5015.4 | CH(CHCHCHCHCHCH) (g) + CH2CH2 (g) → CH(CHCHCHCH) (g) + CH2CHCHCH2 (g) | ΔrH°(0 K) = 11.24 ± 1.0 kcal/mol | Ruscic CBS-n | | 0.065 | 5015.2 | CH(CHCHCHCHCHCH) (g) + CH2CH2 (g) → CH(CHCHCHCH) (g) + CH2CHCHCH2 (g) | ΔrH°(0 K) = 10.86 ± 1.0 kcal/mol | Ruscic G4 | | 0.060 | 4978.4 | CH(CHCHCHCH) (g) + 2 CH4 (g) → CH3CHCH3 (g) + CH2CHCHCH2 (g) | ΔrH°(0 K) = 22.00 ± 1.0 kcal/mol | Ruscic CBS-n |
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References (for your convenience, also available in RIS and BibTex format)
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1
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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]
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2
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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]
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3
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B. Ruscic and D. H. Bross,
Active Thermochemical Tables (ATcT) values based on ver. 1.122e of the Thermochemical Network, Argonne National Laboratory (2019); available at ATcT.anl.gov |
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4
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L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton,
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules.
J. Chem. Theory Comput. 13, 1044-1056 (2017)
[DOI: 10.1021/acs.jctc.6b00970]
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5
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J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison,
Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate.
J. Chem. Phys. A 121, 4658-4677 (2017)
[DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
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6
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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]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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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.
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Website Functionality Credits
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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/.
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Acknowledgement
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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.
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