Propane, 2-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-43.09 ± 0.20kcal/molCcbCass, Fletcher, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -43.2 ± 0.3 kcal/mol
Δfliquid-43.78 ± 0.17kcal/molCcbHolcomb and Dorsey, 1949 
Quantity Value Units Method Reference Comment
Δcliquid-478.17 ± 0.86kcal/molCcbCass, Fletcher, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -478.0 ± 0.3 kcal/mol
Δcliquid-477.43 ± 0.17kcal/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
Tboil393.5KN/AWeast and Grasselli, 1989BS
Tboil393.4KN/AToops, 1956Uncertainty assigned by TRC = 0.05 K; TRC
Tboil393.5KN/AHodge, 1940Uncertainty assigned by TRC = 0.6 K; TRC
Quantity Value Units Method Reference Comment
Tfus181.83KN/AToops, 1956Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Δvap10.5kcal/molCGCChickos, Hosseini, et al., 1995Based on data from 313. to 353. K.; AC
Δvap9.88 ± 0.10kcal/molVHolcomb and Dorsey, 1949ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
9.78299.A,EBStephenson and Malanowski, 1987Based on data from 284. to 394. K. See also Stull, 1947, Toops, 1956, 2, and Dykyj, 1970.; 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 Comment
254.4 to 393.54.605731664.036-32.155Stull, 1947Coefficents 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
11. 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.
8.2 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:
B - John E. Bartmess
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)10.74 ± 0.03eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.48PEKimura, Katsumata, et al., 1981LLK
10.77 ± 0.01PEDewar, Shanshal, et al., 1969RDSH
10.71 ± 0.05PIWatanabe, Nakayama, et al., 1962RDSH

De-protonation reactions

C3H6NO2- + Hydrogen cation = Propane, 2-nitro-

By formula: C3H6NO2- + H+ = C3H7NO2

Quantity Value Units Method Reference Comment
Δr356.0 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr356.4 ± 2.9kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Δr350.0 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr350.3 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Notes

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

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]

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]

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]

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]

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]

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]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, References