Propane, 2-iodo-
- Formula: C3H7I
- Molecular weight: 169.9922
- IUPAC Standard InChIKey: FMKOJHQHASLBPH-UHFFFAOYSA-N
- CAS Registry Number: 75-30-9
- 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 iodide; sec-Propyl Iodide; 2-Iodopropane; iso-C3H7I; Isopropyl iodine; 2-Jodpropan; i-Propyl iodide; Propane, iodo-
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Phase change data
Go To: Top, 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 | 362.4 ± 0.5 | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 183.15 | K | N/A | Timmermans, 1952 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tfus | 180.1 | K | N/A | Timmermans, 1921 | Uncertainty assigned by TRC = 2. K; TRC |
Tfus | 182.4 | K | N/A | Timmermans, 1921 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 34.14 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 34.0 | kJ/mol | CGC | Chickos, Hosseini, et al., 1995 | Based on data from 313. to 353. K.; AC |
ΔvapH° | 34.1 ± 0.1 | kJ/mol | C | Wadsö, Luoma, et al., 1968 | AC |
ΔvapH° | 34.06 ± 0.06 | kJ/mol | C | Wadso, 1968 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
30.68 | 362.6 | N/A | Majer and Svoboda, 1985 | |
36.7 | 247. | A | Stephenson and Malanowski, 1987 | Based on data from 173. to 262. K.; AC |
36.3 | 244. | N/A | Stull, 1947 | Based on data from 230. to 363. K.; 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 |
---|---|---|---|---|---|
229.9 to 362.7 | 4.1416 | 1340.448 | -38.785 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Gas phase ion energetics data
Go To: Top, 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:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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) | 9.19 ± 0.02 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.15 | EST | Luo and Pacey, 1992 | LL |
9.19 ± 0.02 | PIPECO | Brand, Baer, et al., 1983 | LBLHLM |
9.18 | PE | Kimura, Katsumata, et al., 1981 | LLK |
9.18 | PI | Traeger, 1980 | LLK |
9.18 | PE | Boschi and Salahub, 1974 | LLK |
9.2 ± 0.1 | EI | Gross, 1972 | LLK |
9.18 | PE | Boschi and Salahub, 1972 | LLK |
9.175 | S | Boschi and Salahub, 1972 | LLK |
9.18 ± 0.005 | PE | Cocksey, Eland, et al., 1971 | LLK |
9.19 | PE | Brogli and Heilbronner, 1971 | LLK |
9.19 | PE | Baker, Betteridge, et al., 1971 | LLK |
9.19 | PE | Baker, Betteridge, et al., 1971 | LLK |
9.17 ± 0.02 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
9.4 | PE | Dromey and Peel, 1974 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H5+ | 11.34 | H2+Br | PI | Traeger, 1980 | LLK |
C3H5+ | 11.67 ± 0.06 | H2+Br | EI | Holmes and Osborne, 1978 | LLK |
C3H7+ | 9.77 ± 0.02 | I | PIPECO | Rosenstock, Buff, et al., 1982 | LBLHLM |
C3H7+ | 9.70 | I | PI | Traeger, 1980 | LLK |
C3H7+ | 10.0 ± 0.1 | I | EI | Gross, 1972 | LLK |
References
Go To: Top, 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.
Timmermans, 1952
Timmermans, J.,
Freezing points of organic compounds. VVI New determinations.,
Bull. Soc. Chim. Belg., 1952, 61, 393. [all data]
Timmermans, 1921
Timmermans, J.,
The Freezing Points of Organic Substances IV. New Exp. Determinations,
Bull. Soc. Chim. Belg., 1921, 30, 62. [all data]
Majer and Svoboda, 1985
Majer, V.; Svoboda, V.,
Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [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]
Wadsö, Luoma, et al., 1968
Wadsö, Ingemar; Luoma, Sinikka; Olson, Thomas; Norin, Torbjörn,
Heats of Vaporization of Organic Compounds. II. Chlorides, Bromides, and Iodides.,
Acta Chem. Scand., 1968, 22, 2438-2444, https://doi.org/10.3891/acta.chem.scand.22-2438
. [all data]
Wadso, 1968
Wadso, I.,
Heats of vaporization of organic compounds II. Chlorides, bromides, and iodides,
Acta Chem. Scand., 1968, 22, 2438. [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]
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]
Brand, Baer, et al., 1983
Brand, W.A.; Baer, T.; Klots, C.E.,
Kinetic energy release distributions in the fragmentation of energy selected iodopropane ions,
Chem. Phys., 1983, 76, 111. [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]
Boschi and Salahub, 1974
Boschi, R.A.A.; Salahub, D.R.,
The high resolution photoelectron spectra of some iodoalkanes, iodocycloalkanes, iodoalkenes, and fluoroiodohydrocarbons,
Can. J. Chem., 1974, 52, 1217. [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]
Boschi and Salahub, 1972
Boschi, R.A.; Salahub, D.R.,
The far ultra-violet spectra of some branched chain iodo-alkanes, iodo-cycloalkanes, fluoro-iodoalkanes and iodo-alkenes,
Mol. Phys., 1972, 24, 735. [all data]
Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J.,
The effect of alkyl substitution on ionisation potential,
J. Chem. Soc., 1971, (B), 790. [all data]
Brogli and Heilbronner, 1971
Brogli, F.; Heilbronner, E.,
The competition between spin orbit coupling and conjugation in alkyl halides and its repercussion on their photoelectron spectra,
Helv. Chim. Acta, 1971, 54, 1423. [all data]
Baker, Betteridge, et al., 1971
Baker, A.D.; Betteridge, D.; Kemp, N.R.; Kirby, R.E.,
Application of photoelectron spectrometry to pesticide analysis. II.Photoelectron spectra of hydroxy-, and halo-alkanes and halohydrins,
Anal. Chem., 1971, 43, 375. [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]
Dromey and Peel, 1974
Dromey, R.G.; Peel, J.B.,
Photoelectron spectroscopic correlation of the molecular orbitals of the alkanes and alkyl iodides,
J. Mol. Struct., 1974, 23, 53. [all data]
Holmes and Osborne, 1978
Holmes, J.L.; Osborne, A.D.,
Energy partitioning in the metastable fragmentation [C3H7]+ → [C3H5]+ + H2,
Org. Mass Spectrom., 1978, 13, 133. [all data]
Rosenstock, Buff, et al., 1982
Rosenstock, H.M.; Buff, R.; Ferreira, M.A.A.; Lias, S.G.; Parr, A.C.; Stockbauer, R.L.; Holmes, J.L.,
Fragmentation mechanism and energetics of some alkyl halide ions,
J. Am. Chem. Soc., 1982, 104, 2337. [all data]
Notes
Go To: Top, 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 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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