Propane, 2-chloro-
- Formula: C3H7Cl
- Molecular weight: 78.541
- IUPAC Standard InChI: InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3
- IUPAC Standard InChIKey: ULYZAYCEDJDHCC-UHFFFAOYSA-N
- CAS Registry Number: 75-29-6
- 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: Isopropyl chloride; Isoprid; Narcosop; 2-Chloropropane; 2-Propyl chloride; iso-C3H7Cl; UN 2356; sec-Propyl chloride; Chlorodimethylmethane
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Gas phase thermochemistry data
Go To: Top, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -34. ± 1. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°gas | -492.26 ± 0.19 | kcal/mol | Ccb | Fletcher and Pilcher, 1971 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry 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 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) | 10.78 ± 0.02 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.75 | EST | Luo and Pacey, 1992 | LL |
| 10.81 | PE | Kimura, Katsumata, et al., 1981 | LLK |
| 10.78 | PI | Traeger, 1980 | LLK |
| 11.0 ± 0.1 | EI | Gross, 1972 | LLK |
| 10.77 ± 0.03 | EI | Baldwin, Maccoll, et al., 1964 | RDSH |
| 10.78 ± 0.02 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CH3+ | 29.7 ± 0.2 | ? | EI | Olmsted, Street, et al., 1964 | RDSH |
| C3H5+ | 12.58 | H2+Cl | PI | Traeger, 1980 | LLK |
| C3H6+ | 13.3 ± 0.03 | HCl | EI | Maccoll and Mathur, 1980 | LLK |
| C3H6+ | 10.3 | HCl | EI | Baldwin, Maccoll, et al., 1966 | RDSH |
| C3H7+ | 10.92 | Cl | PI | Traeger, 1980 | LLK |
| C3H7+ | 11.3 ± 0.1 | Cl | EI | Gross, 1972 | LLK |
| C3H7+ | 10.99 ± 0.05 | Cl | EI | Baldwin, Maccoll, et al., 1966 | RDSH |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes
Data compiled by: Coblentz Society, Inc.
- Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- GAS; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- LIQUID; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1333, AND 10% IN CS2 FOR 1333-440 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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]
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]
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]
Traeger, 1980
Traeger, J.C.,
Photoionization mass spectrometry of the propyl halides,
Int. J. Mass Spectrom. Ion Phys., 1980, 32, 309. [all data]
Gross, 1972
Gross, M.L.,
Ion cyclotron resonance spectrometry. A means of evaluating 'kinetic shifts',
Org. Mass Spectrom., 1972, 6, 827. [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]
Olmsted, Street, et al., 1964
Olmsted, J., III; Street, K., Jr.; Newton, A.S.,
Excess-kinetic-energy ions in organic mass spectra,
J. Chem. Phys., 1964, 40, 2114. [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, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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