Ethane, 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid-34.4 ± 0.1kcal/molCcbLebedeva and Ryadenko, 1973ALS
Δfliquid-34.32 ± 0.26kcal/molCcbCass, Fletcher, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -32.3 ± 0.3 kcal/mol; ALS
Δfliquid-33.48 ± 0.31kcal/molCcbHolcomb and Dorsey, 1949ALS
Quantity Value Units Method Reference Comment
Δcliquid-324.5 ± 0.1kcal/molCcbLebedeva and Ryadenko, 1973ALS
Δcliquid-324.57 ± 0.25kcal/molCcbCass, Fletcher, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -326.6 ± 0.3 kcal/mol; ALS
Δcliquid-325.42 ± 0.30kcal/molCcbHolcomb and Dorsey, 1949ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
32.079298.15Liu and Ziegler, 1966T = 80 to 300 K.; DH

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil387.6 ± 0.8KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus183.63KN/AToops, 1956Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Ttriple183.69KN/ALiu and Ziegler, 1966Uncertainty assigned by TRC = 0.04 K; based on analysis of melting curve; TRC
Quantity Value Units Method Reference Comment
Δvap9.94 ± 0.10kcal/molVHolcomb and Dorsey, 1949ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
9.23339.EBStephenson and Malanowski, 1987Based on data from 324. to 388. K. See also Toops, 1956, 2 and Dykyj, 1970.; AC
9.87267.N/AStull, 1947Based on data from 252. to 387. K.; 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
390.0 to 459.1.74100207.774-269.20Tolstova, Kogan, et al., 1965Coefficents calculated by NIST from author's data.
252. to 387.4.706961671.266-31.963Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.355183.69Liu and Ziegler, 1966DH
2.35183.7Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
12.82183.69Liu and Ziegler, 1966DH

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
21. XN/AValue given here as quoted by missing citation.
140. MN/AValue at T = 303. K.
21. 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:
HL - Edward P. Hunter and Sharon G. Lias
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)10.9 ± 0.05eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)183.0kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity175.2kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.92 ± 0.01PEDewar, Shanshal, et al., 1969RDSH
10.88 ± 0.05PIWatanabe, Nakayama, et al., 1962RDSH
11.02PEKimura, Katsumata, et al., 1981Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H5+11.0NO2EITsuda and Hamill, 1966RDSH
C2H5O+10.62 ± 0.07NOEISolka and Russell, 1974LLK

De-protonation reactions

C2H4NO2- + Hydrogen cation = Ethane, nitro-

By formula: C2H4NO2- + H+ = C2H5NO2

Quantity Value Units Method Reference Comment
Δr355.9 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr357.5 ± 2.9kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Δr349.5 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr351.0 ± 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.

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]

Liu and Ziegler, 1966
Liu, K.F.; Ziegler, W.T., Heat capacity from 80° to 300°K., melting point and heat of fusion of nitroethane, J. Chem. Eng. Data, 1966, 11, 187-189. [all data]

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

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]

Tolstova, Kogan, et al., 1965
Tolstova, T.S.; Kogan, V.B.; Skorokhodova, V.L., Equilibrium Liquid-Steam in Systems Nitrobensol-Nitromethane, Nitrobensol-Nitroethane, Zh. Prikl. Khim. (Leningrad), 1965, 38, 11, 2617-2618. [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]

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]

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]

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]

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]

Solka and Russell, 1974
Solka, B.H.; Russell, M.E., Energetics of formation of some structural isomers of gaseous C2H5O+ C2H6N+ ions, J. Phys. Chem., 1974, 78, 1268. [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

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