Propane, 1-nitro-
- Formula: C3H7NO2
- Molecular weight: 89.0932
- IUPAC Standard InChIKey: JSZOAYXJRCEYSX-UHFFFAOYSA-N
- CAS Registry Number: 108-03-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 1-Nitropropane; n-C3H7NO2; 1-NP; 1-Nitropan; N-Nitropropane; NiPar S-10
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Condensed phase thermochemistry data
Go To: Top, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -167. ± 0.4 | kJ/mol | Ccb | Lebedeva and Ryadenko, 1973 | |
ΔfH°liquid | -168.8 ± 1.3 | kJ/mol | Ccb | Cass, Fletcher, et al., 1958 | Reanalyzed by Cox and Pilcher, 1970, Original value = -165. ± 3. kJ/mol |
ΔfH°liquid | -167.6 ± 2.6 | kJ/mol | Ccb | Holcomb and Dorsey, 1949 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -2014. ± 0.4 | kJ/mol | Ccb | Lebedeva and Ryadenko, 1973 | |
ΔcH°liquid | -2012.1 ± 1.2 | kJ/mol | Ccb | Cass, Fletcher, et al., 1958 | Reanalyzed by Cox and Pilcher, 1970, Original value = -2016. ± 3. kJ/mol |
ΔcH°liquid | -2013.4 ± 2.6 | kJ/mol | Ccb | Holcomb and Dorsey, 1949 | |
ΔcH°liquid | -2000. | kJ/mol | Ccb | Swientoslawski, 1910 |
Phase change data
Go To: Top, Condensed phase thermochemistry 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 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 |
---|---|---|---|---|---|
Tboil | 390. ± 60. | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 169.16 | K | N/A | Toops, 1956 | Uncertainty assigned by TRC = 0.06 K; TRC |
Tfus | 168.59 | K | N/A | Dreisbach and Martin, 1949 | Uncertainty assigned by TRC = 0.05 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 43.9 | kJ/mol | CGC | Chickos, Hosseini, et al., 1995 | Based on data from 313. to 353. K.; AC |
ΔvapH° | 43.39 ± 0.42 | kJ/mol | V | Holcomb and Dorsey, 1949 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
42.6 | 308. | A,EB | Stephenson and Malanowski, 1987 | Based on data from 293. to 405. K. See also Toops, 1956, 2 and Dykyj, 1970.; AC |
40.6 | 346. | N/A | Dreisbach and Shrader, 1949 | Based on data from 331. to 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 to 404.53 | 4.23774 | 1466.368 | -58.029 | Dreisbach and Shrader, 1949 | Coefficents calculated by NIST from author's data. |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, References, Notes
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 ± 0.03 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.95 | PE | Kimura, Katsumata, et al., 1981 | LLK |
10.75 ± 0.01 | PE | Dewar, Shanshal, et al., 1969 | RDSH |
10.81 ± 0.03 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H7+ | 10.6 | ? | EI | Tsuda and Hamill, 1966 | RDSH |
References
Go To: Top, Condensed phase thermochemistry data, Phase change 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]
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, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy Tboil Boiling point Tfus Fusion (melting) point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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