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Propane, 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
Deltafliquid-167. ± 0.4kJ/molCcbLebedeva and Ryadenko, 1973 
Deltafliquid-168.8 ± 1.3kJ/molCcbCass, Fletcher, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -165. ± 3. kJ/mol
Deltafliquid-167.6 ± 2.6kJ/molCcbHolcomb and Dorsey, 1949 
Quantity Value Units Method Reference Comment
Deltacliquid-2014. ± 0.4kJ/molCcbLebedeva and Ryadenko, 1973 
Deltacliquid-2012.1 ± 1.2kJ/molCcbCass, Fletcher, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -2016. ± 3. kJ/mol
Deltacliquid-2013.4 ± 2.6kJ/molCcbHolcomb and Dorsey, 1949 
Deltacliquid-2000.kJ/molCcbSwientoslawski, 1910 

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
Tboil390. ± 60.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus169.16KN/AToops, 1956Uncertainty assigned by TRC = 0.06 K; TRC
Tfus168.59KN/ADreisbach and Martin, 1949Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Deltavap43.9kJ/molCGCChickos, Hosseini, et al., 1995Based on data from 313. - 353. K.; AC
Deltavap43.39 ± 0.42kJ/molVHolcomb and Dorsey, 1949ALS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
42.6308.A,EBStephenson and Malanowski, 1987Based on data from 293. - 405. K. See also Toops, 1956, 2 and Dykyj, 1970.; AC
40.6346.N/ADreisbach and Shrader, 1949Based on data from 331. - 404. K. See also Dreisbach and Martin, 1949, 2.; 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
331.80 - 404.534.237741466.368-58.029Dreisbach 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:


Henry's Law 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: 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 Comment
16. QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species. Value at T = 293. K.
12. VN/A 

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:
L - Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)10.78 ± 0.03eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.95PEKimura, Katsumata, et al., 1981LLK
10.75 ± 0.01PEDewar, Shanshal, et al., 1969RDSH
10.81 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H7+10.6?EITsuda and Hamill, 1966RDSH

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)

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics 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-4918
NIST MS number 230054

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, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics 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.

Lebedeva and Ryadenko, 1973
Lebedeva, N.D.; Ryadenko, V.L.R., Enthalpies of formation of nitroalkanes, Russ. J. Phys. Chem. (Engl. Transl.), 1973, 47, 1382. [all data]

Cass, Fletcher, et al., 1958
Cass, R.C.; Fletcher, S.E.; Mortimer, C.T.; Quincey, P.G.; Springall, H.D., Heats of combustion and molecular structure. Part IV. Aliphatic nitroalkanes and nitric esters, J. Chem. Soc., 1958, 958-962. [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]

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

Swientoslawski, 1910
Swientoslawski, W., Thermochemische Untersuchungen der organischen Verbindungen. Dritte Mitteilung. Stickstoffhaltige Verbindungen., Z. Phys. Chem., 1910, 72, 49-83. [all data]

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

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, 1970
Dykyj, J., Petrochemica, 1970, 10, 2, 51. [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]

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]

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]

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]

Tsuda and Hamill, 1966
Tsuda, S.; Hamill, W.H., Ionization efficiency measurements by the retarding potential difference method, Advan. Mass Spectrom., 1966, 3, 249. [all data]


Notes

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