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Pentanenitrile

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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
Deltafgas11.1kJ/molCcbKonicek, Prochzka, et al., 1969 

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

Quantity Value Units Method Reference Comment
Deltafliquid-33.2kJ/molCcbKonicek, Prochzka, et al., 1969 
Quantity Value Units Method Reference Comment
Deltacliquid-3220.7 ± 1.3kJ/molCcbKonicek, Prochzka, et al., 1969 

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, Kenneth Kroenlein 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
Tboil414. ± 1.KAVGN/AAverage of 18 out of 21 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus176.92KN/AWitschonke, 1954Uncertainty assigned by TRC = 0.2 K; TRC
Tfus176.95KN/AWitschonke, 1954Uncertainty assigned by TRC = 0.15 K; TRC
Tfus176.37KN/ADreisbach and Martin, 1949Uncertainty assigned by TRC = 0.05 K; TRC
Tfus177.KN/ATimmermans, 1935Uncertainty assigned by TRC = 2. K; TRC
Tfus177.KN/AJoukovsky, 1934Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Tc610.3KN/ACastillo-Lopez and Trejo Rodriguez, 1987Uncertainty assigned by TRC = 0.2 K; Visual, TE with digital voltmeter cal. by meas. on alkanes.; TRC
Quantity Value Units Method Reference Comment
Pc35.80barN/ACastillo-Lopez and Trejo Rodriguez, 1987Uncertainty assigned by TRC = 0.10 bar; Visual; TRC
Quantity Value Units Method Reference Comment
Deltavap44.0 ± 0.6kJ/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
36.09414.4N/AMajer and Svoboda, 1985 
42.3328.AStephenson and Malanowski, 1987Based on data from 313. - 418. K.; AC
44.2342. - 414.EBDreisbach and Shrader, 1949See also Dreisbach and Martin, 1949, 2 and Emel'yanenko, Verevkin, et al., 2005.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
342.22 - 414.404.192141495.126-57.288Dreisbach and Shrader, 1949Coefficents calculated by NIST from author's data.

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:


Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

View reactions leading to C5H9N+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)802.4kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity771.7kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Reference Comment
0.012620 ± 0.000087Hammer, Diri, et al., 2003B

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H3N+12.26?EIHeerma, deRidder, et al., 1969RDSH
C3H4N+12.12?EIHeerma, deRidder, et al., 1969RDSH
C3H5+13.73?EIHeerma, deRidder, et al., 1969RDSH
C3H5N+12.49?EIHeerma, deRidder, et al., 1969RDSH
C3H7+12.50?EIHeerma, deRidder, et al., 1969RDSH
C4H7+14.43HCN+HEIHeerma, deRidder, et al., 1969RDSH
C5H8N+12.47HEIHeerma, deRidder, et al., 1969RDSH

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: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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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.
Origin WYANDOTTE CHEMICALS CORP., WYANDOTTE, MICHIGAN, USA
Source reference COBLENTZ NO. 1379
Date Not specified, most likely prior to 1970
Name(s) pentanenitrile
State LIQUID
Instrument Not specified, most likely a prism, grating, or hybrid spectrometer.
Path length 0.005 CM
Resolution 4
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY
Boiling point 139-141 C

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


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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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-IW-2225
NIST MS number 227665

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.


Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-1100.742.19Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-1110.743.33Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-1120.744.50Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-1130.745.75Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-1140.747.03Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-1150.748.48Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-1160.749.97Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-1170.751.52Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-1180.753.12Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-1190.754.80Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-120.737.27Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-130.737.44Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-140.737.79Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-150.738.24Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-160.738.84Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-170.739.50Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-180.740.32Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryHP-190.741.21Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. «mu»m
CapillaryZB-5120.778.42Lebrón-Aguilar, Eduardo Quintanilla-López, et al., 200260. m/0.25 mm/0.25 «mu»m
PackedC78, Branched paraffin130.692.9Dallos, Sisak, et al., 2000He; Column length: 3.3 m
PackedC78, Branched paraffin130.693.6Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedSE-30100.745.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedSE-3070.755.Heintz, Druilhe, et al., 1977N2, Chromosorb W AW (0.20-0.25 mm); Column length: 3. m
PackedSqualane100.736.Evans and Newton, 1976N2, Chromosorb G; Column length: 2. m
PackedSqualane100.738.Evans and Newton, 1976N2, Chromosorb G; Column length: 2. m
PackedSqualane100.738.Evans and Newton, 1976N2, Chromosorb G; Column length: 2. m
PackedApiezon L150.736.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedApiezon L130.721.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5772.9Xu, van Stee, et al., 200330. m/0.25 mm/1. «mu»m, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-5777.Dallüge, van Stee, et al., 200230. m/0.25 mm/1. «mu»m, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPolydimethyl siloxane105.743.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane75.741.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane90.742.Tello, Lebron-Aguilar, et al., 2009 
CapillaryMethyl Silicone100.743.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.744.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone140.747.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone80.741.Lebrón-Aguilar, Quintanilla-López, et al., 2007 

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5782.Macku and Shibamoto, 1991He, 40. C @ 5. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 160. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone721.N/AProgram: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

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

Konicek, Prochzka, et al., 1969
Konicek, J.; Prochzka, M.; Krestanov, V.; Smisek, M., Thermochemie der nitrile I. Über die bildungswärmen aliphatischer nitrile, Collect. Czech. Chem. Commun., 1969, 34, 2249-2257. [all data]

Witschonke, 1954
Witschonke, C.R., Freezing point and purity data for some organic compounds, Anal. Chem., 1954, 26, 562-4. [all data]

Dreisbach and Martin, 1949
Dreisbach, R.R.; Martin, R.A., Physical Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 2875-8. [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]

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]

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]

Dreisbach and Shrader, 1949
Dreisbach, R.R.; Shrader, S.A., Vapor Pressure--Temperature Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 12, 2879-2880, https://doi.org/10.1021/ie50480a054 . [all data]

Dreisbach and Martin, 1949, 2
Dreisbach, R.R.; Martin, R.A., Physical Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 12, 2875-2878, https://doi.org/10.1021/ie50480a053 . [all data]

Emel'yanenko, Verevkin, et al., 2005
Emel'yanenko, Vladimir N.; Verevkin, Sergey P.; Koutek, Bohumir; Doubsky, Jan, Vapour pressures and enthalpies of vapourization of a series of the linear aliphatic nitriles, The Journal of Chemical Thermodynamics, 2005, 37, 1, 73-81, https://doi.org/10.1016/j.jct.2004.08.004 . [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]

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]

Görgényi and Héberger, 2003
Görgényi, M.; Héberger, K., Minimum in the temperature dependence of the Kováts retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 2003, 985, 1-2, 11-19, https://doi.org/10.1016/S0021-9673(02)01842-3 . [all data]

Lebrón-Aguilar, Eduardo Quintanilla-López, et al., 2002
Lebrón-Aguilar, R.; Eduardo Quintanilla-López, J.; Antonio García-Domínguez, J., Improving the accuracy of Kováts' retention indices in isothermal gas chromatography, J. Chromatogr. A, 2002, 945, 1-2, 185-194, https://doi.org/10.1016/S0021-9673(01)01463-7 . [all data]

Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0 . [all data]

Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S . [all data]

Winskowski, 1983
Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041 . [all data]

Heintz, Druilhe, et al., 1977
Heintz, M.; Druilhe, A.; De Peretti, D.; Seyden, J.; Lefort, D., Relations entre structure chimique et grandeurs de retention. VII. Composés de structure cyclopropanique, Chromatographia, 1977, 10, 10, 588-592, https://doi.org/10.1007/BF02265036 . [all data]

Evans and Newton, 1976
Evans, M.B.; Newton, R., Inverse gas chromatography in the study of polymer degradation. Part I. Oxidation of squalene as a model for the oxidative degradation of natural rubber, Chromatographia, 1976, 9, 11, 561-566, https://doi.org/10.1007/BF02275963 . [all data]

Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 1968, 21, 5, 1125-1141, https://doi.org/10.1071/CH9681125 . [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Dallüge, van Stee, et al., 2002
Dallüge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 2002, 974, 1-2, 169-184, https://doi.org/10.1016/S0021-9673(02)01384-5 . [all data]

Tello, Lebron-Aguilar, et al., 2009
Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 2009, 1216, 10, 1630-1639, https://doi.org/10.1016/j.chroma.2008.10.025 . [all data]

Lebrón-Aguilar, Quintanilla-López, et al., 2007
Lebrón-Aguilar, R.; Quintanilla-López, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 2007, 1160, 1-2, 276-288, https://doi.org/10.1016/j.chroma.2007.05.025 . [all data]

Macku and Shibamoto, 1991
Macku, C.; Shibamoto, T., Headspace volatile compounds formed from heated corn oil and corn oil with glycine, J. Agric. Food Chem., 1991, 39, 7, 1265-1269, https://doi.org/10.1021/jf00007a014 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References