Propane, 1-iodo-
- Formula: C3H7I
- Molecular weight: 169.9922
- IUPAC Standard InChIKey: PVWOIHVRPOBWPI-UHFFFAOYSA-N
- CAS Registry Number: 107-08-4
- 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. - Species with the same structure:
- Other names: n-Propyl iodide; Propyl iodide; 1-Iodopropane; n-C3H7I; 1-Jodpropan
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- Other data available:
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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 |
---|---|---|---|---|---|
ΔfH°liquid | -15.70 ± 0.72 | kcal/mol | Cm | Mortimer, Pritchard, et al., 1952 | Reanalyzed by Cox and Pilcher, 1970, Original value = -14.4 ± 1.4 kcal/mol; ALS |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
32.55 | 298.15 | Shehatta, 1993 | DH |
30.31 | 298. | von Reis, 1881 | T = 293 to 383 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
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 | 375.5 ± 0.8 | K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 171.75 | K | N/A | Timmermans, 1911 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 8.681 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 8.68 ± 0.02 | kcal/mol | C | Wadsö, Luoma, et al., 1968 | AC |
ΔvapH° | 8.664 ± 0.01 | kcal/mol | C | Wadso, 1968 | ALS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
7.667 | 375.7 | N/A | Majer and Svoboda, 1985 | |
9.03 | 256. | A | Stephenson and Malanowski, 1987 | Based on data from 171. to 271. K.; AC |
8.80 | 286. | A,E | Stephenson and Malanowski, 1987 | Based on data from 271. to 402. K. See also Li and Rossini, 1961 and Dykyj, 1970.; AC |
8.84 | 252. | N/A | Stull, 1947 | Based on data from 237. to 375. 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 |
---|---|---|---|---|---|
237. to 375.7 | 4.34040 | 1507.41 | -28.449 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), 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) | 9.26 ± 0.01 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.28 | EST | Luo and Pacey, 1992 | LL |
9.26 | PE | Carlson, Gerard, et al., 1988 | LL |
9.25 ± 0.01 | PIPECO | Brand, Baer, et al., 1983 | LBLHLM |
9.26 | PE | Kimura, Katsumata, et al., 1981 | LLK |
9.26 | PI | Traeger, 1980 | LLK |
9.26 | PE | Boschi and Salahub, 1974 | LLK |
9.27 | PE | Kimura, Katsumata, et al., 1973 | LLK |
9.269 | S | Boschi and Salahub, 1972 | LLK |
9.26 ± 0.005 | PE | Cocksey, Eland, et al., 1971 | LLK |
9.25 | PE | Brogli and Heilbronner, 1971 | LLK |
9.27 | PE | Baker, Betteridge, et al., 1971 | LLK |
9.27 | PE | Baker, Betteridge, et al., 1971 | LLK |
9.26 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
9.5 | PE | Dromey and Peel, 1974 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H5+ | 11.23 | H2+I | PI | Traeger, 1980 | LLK |
C3H7+ | 9.84 ± 0.01 | I | PIPECO | Rosenstock, Buff, et al., 1982 | LBLHLM |
C3H7+ | 9.80 | I | PI | Traeger, 1980 | LLK |
C3H7+ | 10.4 ± 0.2 | I | EI | Tsuda and Hamill, 1964 | RDSH |
Mass spectrum (electron ionization)
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | NIST Mass Spectrometry Data Center, 1992 |
NIST MS number | 125449 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Mortimer, Pritchard, et al., 1952
Mortimer, C.T.; Pritchard, H.O.; Skinner, H.A.,
Thermochemistry of metallic alkyls. Part V - Mercury di-propyl and mercury di-isopropyl,
Trans. Faraday Soc., 1952, 48, 220-229. [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]
Shehatta, 1993
Shehatta, I.,
Heat capacity at constant pressure of some halogen compounds,
Thermochim. Acta, 1993, 213, 1-10. [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]
Timmermans, 1911
Timmermans, J.,
Researches on the freezing point of organic liquid compounds,
Bull. Soc. Chim. Belg., 1911, 25, 300. [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]
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]
Li and Rossini, 1961
Li, J.C.M.; Rossini, F.D.,
Vapor Pressures and Boiling Points of the l-Fluoroalkanes, l-Chloroalkanes, l-Bromoalkanes, and l-Iodoalkanes, C 1 to C 20 .,
J. Chem. Eng. Data, 1961, 6, 2, 268-270, https://doi.org/10.1021/je60010a025
. [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]
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]
Carlson, Gerard, et al., 1988
Carlson, T.A.; Gerard, P.; Pullen, B.P.; Grimm, F.A.,
Autoionization from the ione-pair orbitals of molecules containing iodine,
J. Chem. Phys., 1988, 89, 1464. [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]
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]
Boschi and Salahub, 1972
Boschi, R.A.; Salahub, D.R.,
The far ultra-violet spectra of some 1-iodoalkanes,
Mol. Phys., 1972, 24, 289. [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]
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]
Tsuda and Hamill, 1964
Tsuda, S.; Hamill, W.H.,
Structure in ionization efficiency curves near threshold from alkanes and alkyl halides,
J. Chem. Phys., 1964, 41, 2713. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Tboil Boiling point Tfus Fusion (melting) point 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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