Selected ATcT [1, 2] enthalpy of formation based on version 1.122b of the Thermochemical Network [3] This version of ATcT results was generated from an expansion of version 1.122 [4][5] to include the best possible isomerization of HCN and HNC [6].
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Species Name |
Formula |
Image |
ΔfH°(0 K) |
ΔfH°(298.15 K) |
Uncertainty |
Units |
Relative Molecular Mass |
ATcT ID |
Methyl nitrite | CH3ONO (g, cis) | | -55.46 | -67.24 | ± 0.46 | kJ/mol | 61.0401 ± 0.0010 | 624-91-9*2 |
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Representative Geometry of CH3ONO (g, cis) |
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spin ON spin OFF |
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Top contributors to the provenance of ΔfH° of CH3ONO (g, cis)The 20 contributors listed below account only for 88.1% of the provenance of ΔfH° of CH3ONO (g, cis). A total of 24 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 | 57.8 | 4069.2 | CH3OH (g) + 2 ONO (g) → HNO3 (g) + CH3ONO (g, cis-trans equilib)  | ΔrG°(393.95 K) = -0.865 ± 0.105 kcal/mol | Silverwood 1967, 3rd Law | 5.3 | 2082.2 | CH3OH (g) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l)  | ΔrH°(298.15 K) = -182.72 ± 0.05 kcal/mol | Rossini 1932a, Domalski 1972, Weltner 1951, Rossini 1934a, note old units, mw conversion | 4.5 | 4069.1 | CH3OH (g) + 2 ONO (g) → HNO3 (g) + CH3ONO (g, cis-trans equilib)  | ΔrH°(393.95 K) = -15.808 ± 0.376 kcal/mol | Silverwood 1967, 2nd Law | 3.4 | 1427.1 | 2 ONO (g) + 1/2 O2 (g) + H2O (g) → 2 HNO3 (g)  | ΔrG°(371 K) = -6.04 ± 0.63 kJ/mol | Jones 1943, 3rd Law | 2.3 | 1204.3 | (NH4)NO3 (cr,l) → N2 (g) + 1/2 O2 (g) + 2 H2O (cr,l)  | ΔrH°(293.65 K) = -49.44 ± 0.06 kcal/mol | Becker 1934 | 1.5 | 4075.1 | C (graphite) + 3/2 H2 (g) + O2 (g) + 1/2 N2 (g) → CH3ONO (cr,l)  | ΔrH°(298.15 K) = -20.329 ± 0.5 (×1.756) kcal/mol | Baldrey 1958, Gray 1958, note unc2 | 1.3 | 1426.1 | 3 ONO (g) + H2O (g) → NO (g) + 2 HNO3 (g)  | ΔrH°(293.1 K) = -8.95 ± 0.24 kcal/mol | Forsythe 1942, Chambers 1937, Wilson 1940, as quoted by Gurvich TPIS | 1.2 | 4073.5 | CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans)  | ΔrH°(0 K) = 7.30 ± 0.85 kcal/mol | Ruscic W1RO | 1.1 | 4068.1 | 2 CH3ONO (g, cis-trans equilib) + 3/2 O2 (g) → 2 CO2 (g) + 3 H2O (l) + N2 (g)  | ΔrH°(298.15 K) = -359.4 ± 1.6 (×1.269) kcal/mol | Geiseler 1961 | 1.0 | 4073.1 | CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans)  | ΔrH°(0 K) = 7.52 ± 0.90 kcal/mol | Ruscic G3X | 1.0 | 4073.4 | CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans)  | ΔrH°(0 K) = 7.48 ± 0.90 kcal/mol | Ruscic CBS-n | 1.0 | 4073.2 | CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans)  | ΔrH°(0 K) = 7.02 ± 0.90 kcal/mol | Ruscic G4 | 1.0 | 2129.1 | [CH2OH]+ (g) → H2CO (g) + H+ (g)  | ΔrH°(0 K) = 704.98 ± 0.39 kJ/mol | Czako 2009 | 0.8 | 4073.3 | CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans)  | ΔrH°(0 K) = 7.52 ± 1.0 kcal/mol | Ruscic CBS-n | 0.8 | 1426.4 | 3 ONO (g) + H2O (g) → NO (g) + 2 HNO3 (g)  | ΔrG°(298.15 K) = 10.33 ± 1.08 (×1.164) kJ/mol | Chambers 1937, 3rd Law | 0.7 | 4071.5 | CH3ONO (g, cis) → CH3N(O)O (g)  | ΔrH°(0 K) = -1.91 ± 1.2 kcal/mol | Ruscic W1RO | 0.7 | 988.2 | NO (g) → N (g) + O (g)  | ΔrH°(0 K) = 52400 ± 10 cm-1 | Dingle 1975 | 0.7 | 988.1 | NO (g) → N (g) + O (g)  | ΔrH°(0 K) = 52400 ± 10 cm-1 | Callear 1970 | 0.6 | 4071.2 | CH3ONO (g, cis) → CH3N(O)O (g)  | ΔrH°(0 K) = -2.33 ± 1.3 kcal/mol | Ruscic G4 | 0.6 | 4071.4 | CH3ONO (g, cis) → CH3N(O)O (g)  | ΔrH°(0 K) = -1.86 ± 1.3 kcal/mol | Ruscic CBS-n |
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Top 10 species with enthalpies of formation correlated to the ΔfH° of CH3ONO (g, cis) |
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 | 100.0 | Methyl nitrite | CH3ONO (g, cis-trans equilib) | | -55.46 | -66.13 | ± 0.46 | kJ/mol | 61.0401 ± 0.0010 | 624-91-9*0 | 80.3 | Methyl nitrite | CH3ONO (cr,l) | | | -88.69 | ± 0.56 | kJ/mol | 61.0401 ± 0.0010 | 624-91-9*500 | 51.3 | Methyl nitrite | CH3ONO (g, trans) | | -52.35 | -64.30 | ± 0.89 | kJ/mol | 61.0401 ± 0.0010 | 624-91-9*1 | 31.4 | Methanol | CH3OH (g) | | -189.82 | -200.71 | ± 0.16 | kJ/mol | 32.04186 ± 0.00090 | 67-56-1*0 | 30.8 | Methanol | CH3OH (l) | | -235.07 | -238.41 | ± 0.17 | kJ/mol | 32.04186 ± 0.00090 | 67-56-1*500 | 23.1 | Hydroxymethylium | [CH2OH]+ (g) | | 717.85 | 709.91 | ± 0.19 | kJ/mol | 31.03337 ± 0.00088 | 18682-95-6*0 | -21.9 | Nitric acid | HNO3 (aq) | | | -206.63 | ± 0.18 | kJ/mol | 63.01288 ± 0.00091 | 7697-37-2*800 | -21.9 | Nitrate | [NO3]- (aq) | | | -206.63 | ± 0.18 | kJ/mol | 62.00549 ± 0.00090 | 14797-55-8*800 | -22.1 | Nitric acid | HNO3 (cr,l) | | -179.01 | -173.28 | ± 0.18 | kJ/mol | 63.01288 ± 0.00091 | 7697-37-2*500 | -26.3 | Nitric acid | HNO3 (g) | | -124.48 | -134.19 | ± 0.18 | kJ/mol | 63.01288 ± 0.00091 | 7697-37-2*0 |
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Most Influential reactions involving CH3ONO (g, cis)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 | 1.000 | 4067.1 | CH3ONO (g, cis-trans equilib) → CH3ONO (g, cis)  | ΔrH°(0 K) = 0 ± 0 cm-1 | Ruscic G3X, Ruscic CBS-n, Ruscic W1RO, Ruscic G4 | 0.628 | 4070.1 | CH3ONO (g, cis) → CH3ONO (g, trans)  | ΔrH°(0 K) = 280 ± 80 cm-1 | Rogowski 1942, Gray 1958, est unc | 0.178 | 4070.2 | CH3ONO (g, cis) → CH3ONO (g, trans)  | ΔrH°(0 K) = 190 ± 150 cm-1 | Tarte 1952, Tarte 1951, Tarte 1951a, Elder 1962, Gray 1958, est unc | 0.044 | 4070.8 | CH3ONO (g, cis) → CH3ONO (g, trans)  | ΔrH°(0 K) = 333 ± 300 cm-1 | Ruscic W1RO | 0.041 | 4070.5 | CH3ONO (g, cis) → CH3ONO (g, trans)  | ΔrH°(0 K) = 158 ± 310 cm-1 | Ruscic G4 | 0.040 | 4070.4 | CH3ONO (g, cis) → CH3ONO (g, trans)  | ΔrH°(0 K) = 260 ± 315 cm-1 | Ruscic G3X | 0.032 | 4070.3 | CH3ONO (g, cis) → CH3ONO (g, trans)  | ΔrH°(0 K) = 254 ± 350 cm-1 | Ruscic G3B3 | 0.032 | 4070.6 | CH3ONO (g, cis) → CH3ONO (g, trans)  | ΔrH°(0 K) = 301 ± 350 cm-1 | Ruscic CBS-n | 0.016 | 4071.5 | CH3ONO (g, cis) → CH3N(O)O (g)  | ΔrH°(0 K) = -1.91 ± 1.2 kcal/mol | Ruscic W1RO | 0.014 | 4073.5 | CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans)  | ΔrH°(0 K) = 7.30 ± 0.85 kcal/mol | Ruscic W1RO | 0.013 | 4071.4 | CH3ONO (g, cis) → CH3N(O)O (g)  | ΔrH°(0 K) = -1.86 ± 1.3 kcal/mol | Ruscic CBS-n | 0.013 | 4071.2 | CH3ONO (g, cis) → CH3N(O)O (g)  | ΔrH°(0 K) = -2.33 ± 1.3 kcal/mol | Ruscic G4 | 0.012 | 4073.4 | CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans)  | ΔrH°(0 K) = 7.48 ± 0.90 kcal/mol | Ruscic CBS-n | 0.012 | 4073.1 | CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans)  | ΔrH°(0 K) = 7.52 ± 0.90 kcal/mol | Ruscic G3X | 0.012 | 4073.2 | CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans)  | ΔrH°(0 K) = 7.02 ± 0.90 kcal/mol | Ruscic G4 | 0.011 | 4071.1 | CH3ONO (g, cis) → CH3N(O)O (g)  | ΔrH°(0 K) = -1.77 ± 1.4 kcal/mol | Ruscic G3X | 0.010 | 4073.3 | CH3ONO (g, cis) + H2O (g) → CH3OH (g) + HONO (g, trans)  | ΔrH°(0 K) = 7.52 ± 1.0 kcal/mol | Ruscic CBS-n | 0.009 | 4071.3 | CH3ONO (g, cis) → CH3N(O)O (g)  | ΔrH°(0 K) = -2.06 ± 1.6 kcal/mol | Ruscic CBS-n | 0.005 | 4065.5 | CH3ONO (g, cis) → C (g) + 3 H (g) + N (g) + 2 O (g)  | ΔrH°(0 K) = 568.24 ± 1.50 kcal/mol | Ruscic W1RO | 0.005 | 4072.5 | CH3ONO (g, cis) → CH3 (g) + ONO (g)  | ΔrH°(0 K) = 57.88 ± 1.50 kcal/mol | Ruscic W1RO |
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References
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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. 1.122b of the Thermochemical Network (2016); available at ATcT.anl.gov |
4
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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]
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5
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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]
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6
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T. L. Nguyen, J. H. Baraban, B. Ruscic, and J. F. Stanton,
On the HCN – HNC Energy Difference.
J. Phys. Chem. A 119, 10929-10934 (2015)
[DOI: 10.1021/acs.jpca.5b08406]
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7
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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 [7]).
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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