Butane, 1-nitro-

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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
Δfliquid-46.03 ± 0.32kcal/molCcbHolcomb and Dorsey, 1949 
Quantity Value Units Method Reference Comment
Δcliquid-637.61 ± 0.32kcal/molCcbHolcomb and Dorsey, 1949 

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

Quantity Value Units Method Reference Comment
Tboil426.2KN/AWeast and Grasselli, 1989BS
Tboil425.92KN/AToops, 1956Uncertainty assigned by TRC = 0.06 K; TRC
Tboil427.05KN/AMiller and Angel, 1946Uncertainty assigned by TRC = 0.5 K; TRC
Tboil426.1KN/AHodge, 1940Uncertainty assigned by TRC = 0.7 K; TRC
Quantity Value Units Method Reference Comment
Tfus191.82KN/AToops, 1956Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Δvap11.2kcal/molCGCChickos, Hosseini, et al., 1995Based on data from 313. to 353. K.; AC
Δvap11.61 ± 0.12kcal/molVHolcomb and Dorsey, 1949ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
10.2372.A,EBStephenson and Malanowski, 1987Based on data from 357. to 426. K. See also Toops, 1956, 2 and Dykyj, 1971.; 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:


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

Ionization energy determinations

IE (eV) Method Reference Comment
10.71 ± 0.01PEDewar, Shanshal, 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: 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 NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

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 NIST Mass Spectrometry Data Center, 1992
NIST MS number 125423

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-1100.808.56Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1110.810.11Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1120.811.95Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-140.801.32Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-150.802.43Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-160.803.51Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-170.804.40Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-180.805.74Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-190.807.39Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
PackedC78, Branched paraffin130.763.8Dallos, Sisak, et al., 2000He; Column length: 3.3 m
CapillaryDB-5140.853.48Hobbs and Conde, 199230. m/0.25 mm/0.25 μm
PackedC78, Branched paraffin130.765.2Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedApolane130.767.Dutoit, 1991Column length: 3.7 m
PackedSF-96100.824.Boneva and Dimov, 1979N2; Column length: 2. m
PackedSF-96110.824.Boneva and Dimov, 1979N2; Column length: 2. m
PackedSF-9690.822.Boneva and Dimov, 1979N2; Column length: 2. m
PackedApolane70.754.6Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedApiezon L100.788.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedApiezon L150.804.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedApiezon L130.791.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L190.800.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax100.1331.2Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax110.1333.7Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax120.1337.1Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax50.1310.2Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax60.1313.5Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax70.1317.5Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax80.1322.0Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax90.1326.6Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm

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

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Column type Active phase I Reference Comment
CapillaryDB-5826.02Hobbs and Conde, 199230. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 40. C; Tend: 300. C
CapillaryDB-5842.53Hobbs and Conde, 199230. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 40. C; Tend: 300. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryZB-1804.Harvey and Wenzel, 200915. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C
CapillaryZB-1805.Harvey and Wenzel, 200915. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C
CapillaryZB-1805.Harvey and Wenzel, 200915. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone791.N/AProgram: not specified

References

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

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

Holcomb and Dorsey, 1949
Holcomb, D.E.; Dorsey, C.L., Jr., Thermodynamic properties of nitroparaffins, Ind. Eng. Chem., 1949, 41, 2788-2792. [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]

Toops, 1956
Toops, E.E., Physical Properties of High Purity Nitroparaffins, J. Phys. Chem., 1956, 60, 304-6. [all data]

Miller and Angel, 1946
Miller, J.G.; Angel, H.S., The Dipole Moment of 1-Nitrobutane., J. Am. Chem. Soc., 1946, 68, 2358-9. [all data]

Hodge, 1940
Hodge, E.B., Vapor pressures for six aliphatic nitro compounds, Ind. Eng. Chem., 1940, 32, 748. [all data]

Chickos, Hosseini, et al., 1995
Chickos, James S.; Hosseini, Sarah; Hesse, Donald G., Determination of vaporization enthalpies of simple organic molecules by correlations of changes in gas chromatographic net retention times, Thermochimica Acta, 1995, 249, 41-62, https://doi.org/10.1016/0040-6031(95)90670-3 . [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]

Toops, 1956, 2
Toops, Emory E., Physical Properties of Eight High-Purity Nitroparaffins, J. Phys. Chem., 1956, 60, 3, 304-306, https://doi.org/10.1021/j150537a012 . [all data]

Dykyj, 1971
Dykyj, J., Petrochemia, 1971, 11, 2, 27. [all data]

Dewar, Shanshal, et al., 1969
Dewar, M.J.S.; Shanshal, M.; Worley, S.D., Calculated and observed ionization potentials gf nitroalkanes and of nitrous and nitric acids and esters. Extension of the MINDO method to nitrogen-oxygen compounds, J. Am. Chem. Soc., 1969, 91, 3590. [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]

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]

Hobbs and Conde, 1992
Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s)., Kluwer Academic Publishers, Netherlands, 1992, 153-164. [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]

Dutoit, 1991
Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 1991, 555, 1-2, 191-204, https://doi.org/10.1016/S0021-9673(01)87179-X . [all data]

Boneva and Dimov, 1979
Boneva, S.; Dimov, N., Chromatographic retention indices of C1-C4 nitroparaffins, Zh. Anal. Khim., 1979, 34, 6, 902-905. [all data]

Riedo, Fritz, et al., 1976
Riedo, F.; Fritz, D.; Tarján, G.; Kováts, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 1976, 126, 63-83, https://doi.org/10.1016/S0021-9673(01)84063-2 . [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]

Harvey and Wenzel, 2009
Harvey, S.D.; Wenzel, T.J., Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers, J. Chromatogr. A, 2009, 1216, 36, 6417-6423, https://doi.org/10.1016/j.chroma.2009.07.008 . [all data]


Notes

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