Butanedinitrile

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Phase change data, Gas phase ion energetics 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas50.11 ± 0.21kcal/molCcrRapport, Westrum, et al., 1971 

Phase change data

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil539.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Tfus330. ± 5.KAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple331.22KN/AAnonymous, 1988Uncertainty assigned by TRC = 0.005 K; nominal value, from the catalog; TRC
Ttriple331.23KN/AMarsh, 1987Uncertainty assigned by TRC = 0.005 K; recommended as calibration standard; TRC
Ttriple331.23KN/AMangum and El-Sabban, 1985Uncertainty assigned by TRC = 0.0015 K; temp. on IPTS-68, as a triple point reference standard; TRC
Ttriple331.16KN/AWulff and Westrum, 1963Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Δsub16.7kcal/molN/ARapport, Westrum, et al., 1971DRB

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Reference Comment
17. ± 0.07289.Woodman, Murbach, et al., 1960Based on data from 279. to 298. K. See also Pedley and Rylance, 1977, Westrum, Rapport, et al., 1971, and Stull, Westrum, et al., 1969.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Method Reference Comment
0.8853334.N/ARai, Singh, et al., 1987DH
0.88329.7DSCRai and Reddi, 2009AC
0.896330.3DSCBadea, Blanco, et al., 2007AC
0.88331.2ACDomalski and Hearing, 1996Based on data from 5. to 350. K. See also Wulff and Westrum, 1963, 2.; AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
2.65334.Rai, Singh, et al., 1987DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
6.350233.3Domalski and Hearing, 1996CAL
2.679331.2

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
1.4817233.3crystaline, IIcrystaline, IWulff and Westrum, 1963, 2DH
0.88511331.16crystaline, IliquidWulff and Westrum, 1963, 2DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
6.350233.3crystaline, IIcrystaline, IWulff and Westrum, 1963, 2DH
2.672331.16crystaline, IliquidWulff and Westrum, 1963, 2DH

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

Go To: Top, Gas phase thermochemistry data, Phase change 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 as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
B - John E. Bartmess

View reactions leading to C4H4N2+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Reference Comment
0.108 ± 0.010Desfrancois, Bouteiller, et al., 2004Dipole bound anion. gauche conformer; B
0.0200 ± 0.0020Desfrancois, Bouteiller, et al., 2004Dipole bound anion. Anti conformer; B

Ionization energy determinations

IE (eV) Method Reference Comment
12.1 ± 0.25EIChess, Lapp, et al., 1982LBLHLM

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

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 NIST Mass Spectrometry Data Center
NIST MS number 341643

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, Phase change data, Gas phase ion energetics data, 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.

Rapport, Westrum, et al., 1971
Rapport, N.J.; Westrum, E.F., Jr.; Andrews, J.T.S., Enthalpies of formation for globular molecules. III. Succinonitrile and triethylenediamine, J. Am. Chem. Soc., 1971, 93, 4363-4365. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Anonymous, 1988
Anonymous, X., , NBS Spec. Publ. (U. S.) 260, 1988. [all data]

Marsh, 1987
Marsh, K.N., Recommended Reference Materials for the Realization of Physicochemical Properties, Blackwell Sci. Pub., Oxford, 1987. [all data]

Mangum and El-Sabban, 1985
Mangum, B.W.; El-Sabban, S., SRM 1970: Succinotitrile Triple-Point Standard - A Temperature Reference Standard Near 58.08 C, J. Res. Natl. Bur. Stand. (U. S.), 1985, 90, 359. [all data]

Wulff and Westrum, 1963
Wulff, C.A.; Westrum, E.F., Heat capacities and thermodynamic properties of globular molecules: vi succinonitrile, J. Phys. Chem., 1963, 67, 2376-81. [all data]

Woodman, Murbach, et al., 1960
Woodman, A.L.; Murbach, W.J.; Kaufman, M.H., Vapor pressure and viscosity relationships for a homologous series of α,omega-dinitriles, Russ. J. Phys. Chem. (Engl. Transl.), 1960, 64, 658-660. [all data]

Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J., , Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brighton, 1977. [all data]

Westrum, Rapport, et al., 1971
Westrum, Edgar F.; Rapport, Naomi J.; Andrews, John T.S., Enthalpies of formation for globular molecules III. Succinonitrile and triethylenediamine, J. Am. Chem. Soc., 1971, 93, 18, 4363-4365, https://doi.org/10.1021/ja00747a005 . [all data]

Stull, Westrum, et al., 1969
Stull, D.R.; Westrum, E.F., Jr.; Sinke, G.C., The Chemical Thermodyanmics of Organic Compounds, John Wiley & Sons Inc., New York, 1969, 865. [all data]

Rai, Singh, et al., 1987
Rai, U.S.; Singh, O.P.; Singh, N.B., Some thermodynamic aspects of organic eutectics, succinonitrile-phenanthrene system, Indian J. Chem., 1987, 26A, 947-949. [all data]

Rai and Reddi, 2009
Rai, R.N.; Reddi, R.S.B., Thermal, solid--liquid equilibrium, crystallization, and microstructural studies of organic monotectic alloy: 4,4´-Dibromobiphenyl--succinonitrile, Thermochimica Acta, 2009, 496, 1-2, 13-17, https://doi.org/10.1016/j.tca.2009.06.012 . [all data]

Badea, Blanco, et al., 2007
Badea, Elena; Blanco, Ignazio; Della Gatta, Giuseppe, Fusion and solid-to-solid transitions of a homologous series of alkane-α,ω-dinitriles, The Journal of Chemical Thermodynamics, 2007, 39, 10, 1392-1398, https://doi.org/10.1016/j.jct.2007.03.005 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Wulff and Westrum, 1963, 2
Wulff, C.A.; Westrum, E.F., Jr., Heat capacities and thermodynamic properties of globular molecules. VI. Succinonitrile, J. Phys. Chem., 1963, 67, 2376-2381. [all data]

Desfrancois, Bouteiller, et al., 2004
Desfrancois, C.; Bouteiller, Y.; Schermann, J.P.; Radisic, D.; Stokes, S.T.; Bowen, K.H.; Hammer, N.I.; Compto, Long-range electron binding to quadrupolar molecules, Phys. Rev. Lett., 2004, 92, 8, 840-850, https://doi.org/10.1103/PhysRevLett.92.083003 . [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]


Notes

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References