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Propanenitrile

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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas51.46kJ/molCcrHall and Baldt, 1971 

Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafliquid15.5kJ/molCcrHall and Baldt, 1971ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1948.3 ± 0.54kJ/molCcrHall and Baldt, 1971ALS
Deltacliquid-1918.kJ/molCcbLemoult and Jungfleisch, 1909ALS
Quantity Value Units Method Reference Comment
liquid189.33J/mol*KN/AWeber and Kilpatrick, 1962DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
105.3298.15Mirzaliev, Shakhuradov, et al., 1987T = 193 to 353 K. Unsmoothed experimental datum given as 1.845 kJ/kg*K at 293 K. Cp(liq) = 1.9082 + 0.0027614T/K + 9.3056x10-6T2/K2 kJ/kg*K (193 to 353 K). Note, second term should be negative.; DH
106.0303.15Guseinov and Mirzaliev, 1985T = 303 to 363 K. p = 0.1 MPa. Unsoothed experimental datum given as 1.9250 kJ/kg*K.; DH
112.9297.Hall and Baldt, 1971DH
119.50298.15Weber and Kilpatrick, 1962T = 15 to 300 K.; DH

Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
B - John E. Bartmess
RCD - Robert C. Dunbar
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C3H4N- + Hydrogen cation = Propanenitrile

By formula: C3H4N- + H+ = C3H5N

Quantity Value Units Method Reference Comment
Deltar1569. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1537. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

C3H4N- + Hydrogen cation = Propanenitrile

By formula: C3H4N- + H+ = C3H5N

Quantity Value Units Method Reference Comment
Deltar1640. ± 21.kJ/molG+TSMerrill, Dahlke, et al., 1996gas phase; comparable to H2O.; B
Quantity Value Units Method Reference Comment
Deltar1607. ± 21.kJ/molIMRBMerrill, Dahlke, et al., 1996gas phase; comparable to H2O.; B

Sodium ion (1+) + Propanenitrile = (Sodium ion (1+) bullet Propanenitrile)

By formula: Na+ + C3H5N = (Na+ bullet C3H5N)

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
103.298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

Ethyl isocyanide = Propanenitrile

By formula: C3H5N = C3H5N

Quantity Value Units Method Reference Comment
Deltar-90.0 ± 4.2kJ/molCmBaghal-Vayjooee, Collister, et al., 1977gas phase; Heat of isomerization; ALS

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Hall and Baldt, 1971
Hall, H.K., Jr.; Baldt, J.H., Thermochemistry of strained-ring bridgehead nitriles and esters, J. Am. Chem. Soc., 1971, 93, 140-145. [all data]

Lemoult and Jungfleisch, 1909
Lemoult, M.P.; Jungfleisch, M.E., Thermochimie. - Comparaisons entre les nitriles et les carbylamines, Compt. Rend., 1909, 148, 1602-1604. [all data]

Weber and Kilpatrick, 1962
Weber, L.A.; Kilpatrick, J.E., Entropy and related thermodynamic properties of propionitrile, J. Chem. Phys., 1962, 36, 829-834. [all data]

Mirzaliev, Shakhuradov, et al., 1987
Mirzaliev, A.A.; Shakhuradov, Sh.G.; Guseinov, S.O., Investigation of the isobaric heat capacity of nitriles at different temperatures, Izv. Vyssh. Ucheb. Zaved., Neft i Gaz, 1987, 30(4), 55-58. [all data]

Guseinov and Mirzaliev, 1985
Guseinov, S.O.; Mirzaliev, A.A., Experimental investigation of volumetric and isobaric heat capacity of saturated nitriles at elevated temperatures and different pressures, Izv. Vyssh. Ucheb. Zaved., Neft i Gaz, 1985, 28(5), 58-62. [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Merrill, Dahlke, et al., 1996
Merrill, G.N.; Dahlke, G.D.; Kass, S.R., beta-Cyanoethyl Anion: Lusus Naturae, J. Am. Chem. Soc., 1996, 118, 18, 4462, https://doi.org/10.1021/ja953796o . [all data]

McMahon and Ohanessian, 2000
McMahon, T.B.; Ohanessian, G., An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions, Chem. Eur. J., 2000, 6, 16, 2931, https://doi.org/10.1002/1521-3765(20000818)6:16<2931::AID-CHEM2931>3.0.CO;2-7 . [all data]

Baghal-Vayjooee, Collister, et al., 1977
Baghal-Vayjooee, M.H.; Collister, J.L.; Pritchard, H.O., The enthalpy of isomerisation of methyl isocyanide, Can. J. Chem., 1977, 55, 2634-2636. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, References