Isobutyronitrile

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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
Δfgas5.44kcal/molCcrHall and Baldt, 1971 
Δfgas5.80 ± 0.44kcal/molCcbEvans and Skinner, 1959Reanalyzed by Cox and Pilcher, 1970, Original value = 5.6 kcal/mol

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
Δfliquid-3.31kcal/molCcrHall and Baldt, 1971ALS
Δfliquid-2.92 ± 0.20kcal/molCcbEvans and Skinner, 1959ALS
Quantity Value Units Method Reference Comment
Δcliquid-612.01 ± 0.31kcal/molCcrHall and Baldt, 1971ALS
Δcliquid-612.40 ± 0.18kcal/molCcbEvans and Skinner, 1959ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
37.33297.Hall and Baldt, 1971DH

Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil378. ± 5.KAVGN/AAverage of 19 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus201.65KN/ATimmermans, 1952Uncertainty assigned by TRC = 0.5 K; TRC
Tfus201.65KN/ATimmermans and Delcourt, 1934Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Δvap8.896kcal/molN/AMajer and Svoboda, 1985 
Δvap8.76kcal/molVHall and Baldt, 1971ALS
Δvap8.75kcal/molN/AHall and Baldt, 1971DRB
Δvap8.874 ± 0.005kcal/molVHoward and Wadso, 1970ALS
Δvap8.72kcal/molN/AEvans and Skinner, 1959DRB

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
7.741377.N/AMajer and Svoboda, 1985 
8.58339.N/ASukhova, Vlasov, et al., 1979Based on data from 324. to 354. K.; AC
8.96321.BGBaldt and Hall, 1971Based on data from 303. to 352. K.; AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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 by: John E. Bartmess

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

C4H6N- + Hydrogen cation = Isobutyronitrile

By formula: C4H6N- + H+ = C4H7N

Quantity Value Units Method Reference Comment
Δr375.1 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Δr367.9 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale

IR Spectrum

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW- 916
NIST MS number 227719

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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]

Evans and Skinner, 1959
Evans, F.W.; Skinner, H.A., The heats of combustion of organic compounds of nitrogen Part 2.-n-Propyl, isopropyl and phenyl cyandies, Trans. Faraday Soc., 1959, 55, 255-259. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Timmermans, 1952
Timmermans, J., Freezing points of organic compounds. VVI New determinations., Bull. Soc. Chim. Belg., 1952, 61, 393. [all data]

Timmermans and Delcourt, 1934
Timmermans, J.; Delcourt, Y., Work of the International Bureau of Physico-Chemical Standards.VI. Physical Constants of Twenty Organic Compounds., J. Chim. Phys. Phys.-Chim. Biol., 1934, 31, 85-121. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Howard and Wadso, 1970
Howard, P.B.; Wadso, I., Enthalpies of vaporization of organic compounds IV. Alkyl Nitriles, Acta Chem. Scand., 1970, 24, 145. [all data]

Sukhova, Vlasov, et al., 1979
Sukhova, S.I.; Vlasov, O.N.; Li, L.V., Nov. Khim. Sredstva Azsch Rast., 1979, 51. [all data]

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


Notes

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