n-Propyl chloride
- Formula: C3H7Cl
- Molecular weight: 78.541
- IUPAC Standard InChIKey: SNMVRZFUUCLYTO-UHFFFAOYSA-N
- CAS Registry Number: 540-54-5
- 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: Propane, 1-chloro-; Propyl chloride; 1-Chloropropane; n-C3H7Cl; Chloropropane; UN 1278
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -31.67 ± 0.22 | kcal/mol | Ccb | Fletcher and Pilcher, 1971 | |
ΔfH°gas | -31.35 ± 0.20 | kcal/mol | Chyd | Davies, Lacher, et al., 1965 | Reanalyzed by Cox and Pilcher, 1970, Original value = -30.94 kcal/mol |
ΔfH°gas | -31.66 | kcal/mol | Eqk | Kabo and Andreevskii, 1965 | Correction by Andreevskii, 1972 |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -495.25 ± 0.19 | kcal/mol | Ccb | Fletcher and Pilcher, 1971 |
Condensed phase thermochemistry data
Go To: Top, Gas 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:
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 |
---|---|---|---|---|---|
ΔcH°liquid | -484. ± 2. | kcal/mol | Ccb | Smith, Bjellerup, et al., 1953 | ALS |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
31.19 | 297. | Eucken, 1948 | T = 200 to 297 K. (4 pts). from unpublished measurements of A. Landsberg.; DH |
31.60 | 298. | Kurbatov, 1948 | T = -39 to 43°C, mean Cp, two temperatures.; DH |
31.41 | 298. | von Reis, 1881 | T = 288 to 333 K.; DH |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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:
LL - Sharon G. Lias and Joel F. Liebman
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) | 10.8 ± 0.1 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.79 | EST | Luo and Pacey, 1992 | LL |
10.70 ± 0.05 | EI | Holmes and Lossing, 1991 | LL |
10.82 | PI | Traeger, 1980 | LLK |
10.78 ± 0.04 | EI | Baldwin, Maccoll, et al., 1964 | RDSH |
10.82 ± 0.03 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
10.88 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
10.88 | PE | Kimura, Katsumata, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C2H5+ | 12.5 ± 0.1 | ? | EI | Harrison and Shannon, 1962 | RDSH |
C3H5+ | 12.41 | H2+Cl | PI | Traeger, 1980 | LLK |
C3H6+ | 10.82 | HCl | PI | Traeger, 1980 | LLK |
C3H6+ | 10.89 ± 0.03 | HCl | EI | Maccoll and Mathur, 1980 | LLK |
C3H6+ | 11.03 | HCl | EI | Baldwin, Maccoll, et al., 1966 | RDSH |
C3H7+ | 11.07 | Cl | PI | Traeger, 1980 | LLK |
C3H7+ | 11.13 ± 0.03 | Cl | EI | Baldwin, Maccoll, et al., 1966 | RDSH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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.
Fletcher and Pilcher, 1971
Fletcher, R.A.; Pilcher, G.,
Measurements of heats of combustion by flame calorimetry. Part 7.-Chloromethane, chloroethane, 1-chloropropane, 2-chloropropane,
Trans. Faraday Soc., 1971, 67, 3191-3201. [all data]
Davies, Lacher, et al., 1965
Davies, J.; Lacher, J.R.; Park, J.D.,
Reaction heats of organic compounds. Part 4.-Heats of hydrogenation of n- and iso-Propyl bromides and chlorides,
Trans. Faraday Soc., 1965, 61, 2413-2416. [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]
Kabo and Andreevskii, 1965
Kabo, G. Ya; Andreevskii, D.N.,
Thermodynamics of monochloropropane isomerization,
Neftekhimiya, 1965, 5, 132-135. [all data]
Andreevskii, 1972
Andreevskii, D.N.,
Thermochemistry of organic halogeno-compounds,
Russ. J. Phys. Chem. (Engl. Transl.), 1972, 46, 819-820. [all data]
Smith, Bjellerup, et al., 1953
Smith, L.; Bjellerup, L.; Krook, S.; Westermark, H.,
Heats of combustion of organic chloro compounds determined by the "quartz wool" method,
Acta Chem. Scand., 1953, 7, 65. [all data]
Eucken, 1948
Eucken, A.,
Assoziation in Flüssigkeiten,
Z. Elektrochem., 1948, 52, 255-269. [all data]
Kurbatov, 1948
Kurbatov, V.Ya.,
Heat capacity of liquids. 2. Heat capacity and the temperature dependence of heat capacity from halogen derivatives of acylic hydrocarbons,
Zh. Obshch. Kim., 1948, 18, 372-389. [all data]
von Reis, 1881
von Reis, M.A.,
Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht,
Ann. Physik [3], 1881, 13, 447-464. [all data]
Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D.,
Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes,
Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]
Holmes and Lossing, 1991
Holmes, J.L.; Lossing, F.P.,
Ionization energies of homologous organic compounds and correlation with molecular size,
Org. Mass Spectrom., 1991, 26, 537. [all data]
Traeger, 1980
Traeger, J.C.,
Photoionization mass spectrometry of the propyl halides,
Int. J. Mass Spectrom. Ion Phys., 1980, 32, 309. [all data]
Baldwin, Maccoll, et al., 1964
Baldwin, M.; Maccoll, A.; Miller, S.I.,
Appearance potentials of the lower chloroalkanes,
J. Am. Chem. Soc., 1964, 86, 4498. [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]
Kimura, Katsumata, et al., 1973
Kimura, K.; Katsumata, S.; Achiba, Y.; Matsumoto, H.; Nagakura, S.,
Photoelectron spectra and orbital structures of higher alkyl chlorides, bromides, and iodides.,
Bull. Chem. Soc. Jpn., 1973, 46, 373. [all data]
Harrison and Shannon, 1962
Harrison, A.G.; Shannon, T.W.,
An electron impact study of chloromethyl and dichloromethyl derivatives,
Can. J. Chem., 1962, 40, 1730. [all data]
Maccoll and Mathur, 1980
Maccoll, A.; Mathur, D.,
Hydrogen chloride elimination from the molecular ions of alkyl chlorides,
Org. Mass Spectrom., 1980, 15, 483. [all data]
Baldwin, Maccoll, et al., 1966
Baldwin, M.; Maccoll, A.; Miller, S.I.,
Ionization and appearance potentials from a study of alkyl chlorides,
Advan. Mass Spectrom., 1966, 3, 259. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.