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Butanenitrile

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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
Deltafgas7.45kcal/molCcbEvans and Skinner, 1959 
Quantity Value Units Method Reference Comment
Deltacgas-613.93 ± 0.22kcal/molCcbEvans and Skinner, 1959 

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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
Deltafliquid-1.39 ± 0.25kcal/molCcbEvans and Skinner, 1959ALS
Quantity Value Units Method Reference Comment
Deltacliquid-616.3kcal/molCcbLemoult and Jungfleisch, 1909ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
32.07298.15Mirzaliev, Shakhuradov, et al., 1987T = 173 to 373 K. Unsmoothed experimental datum given as 1.930 kJ/kg*K at 293 K. Cp (liq) = 1.8787 + 0.0018882T/K + 7.0408x10-6T2/K2 kJ/kg*K (173 to 373 K). Note, second coefficient should be negative.; DH
32.24303.15Guseinov and Mirzaliev, 1985T = 303 to 383 K. p = 0.1 MPa. Unsmoothed experimental datum given as 1.9520 kJ/kg*K.; DH

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
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil391. ± 1.KAVGN/AAverage of 23 out of 25 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus161.25KN/AAnonymous, 1957Uncertainty assigned by TRC = 0.6 K; TRC
Tfus161.15KN/ATimmermans, 1935Uncertainty assigned by TRC = 0.5 K; TRC
Tfus160.KN/AJoukovsky, 1934Uncertainty assigned by TRC = 2. K; TRC
Tfus161.25KN/ATimmermans and Delcourt, 1934Uncertainty assigned by TRC = 0.5 K; TRC
Tfus160.9KN/ATimmermans, 1927Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Tc585.4KN/ACastillo-Lopez and Trejo Rodriguez, 1987Uncertainty assigned by TRC = 0.2 K; Visual, TE with digital voltmeter cal. by meas. on alkanes.; TRC
Tc582.1KN/AGuye and Mallet, 1902Uncertainty assigned by TRC = 2. K; TRC
Tc582.25KN/AGuye and Mallet, 1902, 2Uncertainty assigned by TRC = 0.9 K; TRC
Tc582.15KN/AGuye and Mallet, 1902, 2Uncertainty assigned by TRC = 0.9 K; TRC
Quantity Value Units Method Reference Comment
Pc37.5 ± 0.7atmAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap9.2 ± 0.6kcal/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
8.050390.8N/AMajer and Svoboda, 1985 
9.01347.A,EBStephenson and Malanowski, 1987Based on data from 332. - 401. K. See also Stull, 1947 and Meyer and Hotz, 1973.; AC
9.27318.EBMeyer, Renner, et al., 1971Based on data from 303. - 493. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference
332.96 - 400.863.2483 ± 0.00041452.08 ± 0.80-48.964 ± 0.028Meyer and Hotz, 1973

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

Data compiled by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

CH6N+ + Butanenitrile = (CH6N+ bullet Butanenitrile)

By formula: CH6N+ + C4H7N = (CH6N+ bullet C4H7N)

Quantity Value Units Method Reference Comment
Deltar28.1kcal/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar27.cal/mol*KN/ASpeller and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated

NH4+ + Butanenitrile = (NH4+ bullet Butanenitrile)

By formula: H4N+ + C4H7N = (H4N+ bullet C4H7N)

Quantity Value Units Method Reference Comment
Deltar28.4kcal/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase
Quantity Value Units Method Reference Comment
Deltar21.6cal/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase

Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference
19. MN/A

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Quantity Value Units Method Reference Comment
Proton affinity (review)190.8kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity183.5kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Reference Comment
0.016089 ± 0.000087Hammer, Diri, et al., 2003B

Ionization energy determinations

IE (eV) Method Reference Comment
11.2PEOhno, Matumoto, et al., 1984LBLHLM
11.8 ± 0.25EIChess, Lapp, et al., 1982LBLHLM
11.67 ± 0.05PIWatanabe, Nakayama, et al., 1962RDSH
11.74PEOhno, Matumoto, et al., 1984Vertical value; LBLHLM
11.74PEKimura, Katsumata, et al., 1981Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H2+15.50?EIHeerma, deRidder, et al., 1969RDSH
C2H3+15.10?EIHeerma, deRidder, et al., 1969RDSH
C2H3N+12.46?EIHeerma, deRidder, et al., 1969RDSH
C2H5+12.97?EIHeerma, deRidder, et al., 1969RDSH
C4H6N+13.00HEIHeerma, deRidder, et al., 1969RDSH

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

Data compiled by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

CH6N+ + Butanenitrile = (CH6N+ bullet Butanenitrile)

By formula: CH6N+ + C4H7N = (CH6N+ bullet C4H7N)

Quantity Value Units Method Reference Comment
Deltar28.1kcal/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar27.cal/mol*KN/ASpeller and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated

NH4+ + Butanenitrile = (NH4+ bullet Butanenitrile)

By formula: H4N+ + C4H7N = (H4N+ bullet C4H7N)

Quantity Value Units Method Reference Comment
Deltar28.4kcal/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase
Quantity Value Units Method Reference Comment
Deltar21.6cal/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References, Notes

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

Data compiled by: Coblentz Society, Inc.

Spectrum

A digitized version of this spectrum is not currently available.

Additional Data

View scan of original (hardcopy) spectrum.

Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Source reference COBLENTZ NO. 2557
Date Not specified, most likely prior to 1970
Instrument Not specified, most likely a prism, grating, or hybrid spectrometer.
Data processing (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE)

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, References, Notes

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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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- 927
NIST MS number 228226

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering 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.

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]

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]

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]

Anonymous, 1957
Anonymous, R., , Am. Pet. Inst. Res. Proj. 6, Carnegie-Mellon Univ., 1957. [all data]

Timmermans, 1935
Timmermans, J., Researches in Stoichiometry. I. The Heat of Fusion of Organic Compounds., Bull. Soc. Chim. Belg., 1935, 44, 17-40. [all data]

Joukovsky, 1934
Joukovsky, N.I., Experimental Study of the Theory of Concentrated Solutions. XI. Thermodynamic Properties of Concentrated Solutions of Aliphatic Organic Compounds Containing Nitrogen., Bull. Soc. Chim. Belg., 1934, 43, 397. [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]

Timmermans, 1927
Timmermans, J., The Melting Point of Organic Substances, Bull. Soc. Chim. Belg., 1927, 36, 502. [all data]

Castillo-Lopez and Trejo Rodriguez, 1987
Castillo-Lopez, N.; Trejo Rodriguez, A., The critical temperatures and pressures of several n-alkanenitriles, J. Chem. Thermodyn., 1987, 19, 671. [all data]

Guye and Mallet, 1902
Guye, P.A.; Mallet, E., Critical Constant and Molecular Complexity of Several Organic Compds., C. R. Hebd. Seances Acad. Sci., 1902, 133, 168. [all data]

Guye and Mallet, 1902, 2
Guye, P.A.; Mallet, E., Measurement of Critical Constants, Arch. Sci. Phys. Nat., 1902, 13, 274-296. [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]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Meyer and Hotz, 1973
Meyer, Edwin F.; Hotz, Roger D., High-precision vapor-pressure data for eight organic compounds, J. Chem. Eng. Data, 1973, 18, 4, 359-362, https://doi.org/10.1021/je60059a008 . [all data]

Meyer, Renner, et al., 1971
Meyer, Edwin F.; Renner, Terrence A.; Stec, Kenneth S., Cohesive energies in polar organic liquids. II. n-Alkane nitriles and the 1-chloro alkanes, J. Phys. Chem., 1971, 75, 5, 642-648, https://doi.org/10.1021/j100675a008 . [all data]

Speller and Meot-Ner (Mautner), 1985
Speller, C.V.; Meot-Ner (Mautner), M., The Ionic Hydrogen Bond and Ion Solvation. 3. Bonds Involving Cyanides. Correlations with Proton Affinites, J. Phys. Chem., 1985, 81, 24, 5217, https://doi.org/10.1021/j100270a020 . [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Hammer, Diri, et al., 2003
Hammer, N.I.; Diri, K.; Jordan, K.D.; Desfrancois, C.; Compton, R.N., Dipole-bound anions of carbonyl, nitrile, and sulfoxide containing molecules, J. Chem. Phys., 2003, 119, 7, 3650-3660, https://doi.org/10.1063/1.1590959 . [all data]

Ohno, Matumoto, et al., 1984
Ohno, K.; Matumoto, S.; Imai, K.; Haraa, Y., Penning ionization electron spectroscopy of nitriles, J. Phys. Chem., 1984, 88, 206. [all data]

Chess, Lapp, et al., 1982
Chess, E.K.; Lapp, R.L.; Gross, M.L., The question of tautomerism of alkylnitrile and isonitrile radical cations, Org. Mass Spectrom., 1982, 17, 475. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Heerma, deRidder, et al., 1969
Heerma, W.; deRidder, J.J.; Dijkstra, G., The electron-impact-induced fragmentation of n-alkyl cyanides, Org. Mass Spectrom., 1969, 2, 1103. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References