Propane, 2-iodo-

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Condensed phase thermochemistry 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:
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
Δfliquid-17.90 ± 0.56kcal/molCmMortimer, Pritchard, et al., 1952Reanalyzed by Cox and Pilcher, 1970, Original value = -18.4 ± 1.3 kcal/mol; ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
32.82298.15Shehatta, 1993DH

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
Tboil362.4 ± 0.5KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus183.15KN/ATimmermans, 1952Uncertainty assigned by TRC = 0.4 K; TRC
Tfus180.1KN/ATimmermans, 1921Uncertainty assigned by TRC = 2. K; TRC
Tfus182.4KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Δvap8.160kcal/molN/AMajer and Svoboda, 1985 
Δvap8.13kcal/molCGCChickos, Hosseini, et al., 1995Based on data from 313. to 353. K.; AC
Δvap8.15 ± 0.02kcal/molCWadsö, Luoma, et al., 1968AC
Δvap8.14 ± 0.01kcal/molCWadso, 1968ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
7.333362.6N/AMajer and Svoboda, 1985 
8.77247.AStephenson and Malanowski, 1987Based on data from 173. to 262. K.; AC
8.68244.N/AStull, 1947Based on data from 230. to 363. 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
229.9 to 362.74.13591340.448-38.785Stull, 1947Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Lithium ion (1+) + Propane, 2-iodo- = (Lithium ion (1+) • Propane, 2-iodo-)

By formula: Li+ + C3H7I = (Li+ • C3H7I)

Quantity Value Units Method Reference Comment
Δr29.5kcal/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

Propane, 1-iodo- = Propane, 2-iodo-

By formula: C3H7I = C3H7I

Quantity Value Units Method Reference Comment
Δr-2.06kcal/molEqkFuruyama, Golden, et al., 1969gas phase; ALS
Δr-2.9 ± 1.0kcal/molCisoAndreevskii and Rozhnov, 1962gas phase; ALS

2Propane, 2-iodo- + Mercury diiodide = C6H14Hg + 2Iodine

By formula: 2C3H7I + HgI2 = C6H14Hg + 2I2

Quantity Value Units Method Reference Comment
Δr57.92 ± 0.46kcal/molCmMortimer, Pritchard, et al., 1952liquid phase; ALS

Hydrogen iodide + Propene = Propane, 2-iodo-

By formula: HI + C3H6 = C3H7I

Quantity Value Units Method Reference Comment
Δr-20.62kcal/molEqkFuruyama, Golden, et al., 1969gas phase; ALS

Gas phase ion energetics 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 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 ± 0.02eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
9.15ESTLuo and Pacey, 1992LL
9.19 ± 0.02PIPECOBrand, Baer, et al., 1983LBLHLM
9.18PEKimura, Katsumata, et al., 1981LLK
9.18PITraeger, 1980LLK
9.18PEBoschi and Salahub, 1974LLK
9.2 ± 0.1EIGross, 1972LLK
9.18PEBoschi and Salahub, 1972LLK
9.175SBoschi and Salahub, 1972LLK
9.18 ± 0.005PECocksey, Eland, et al., 1971LLK
9.19PEBrogli and Heilbronner, 1971LLK
9.19PEBaker, Betteridge, et al., 1971LLK
9.19PEBaker, Betteridge, et al., 1971LLK
9.17 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
9.4PEDromey and Peel, 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H5+11.34H2+BrPITraeger, 1980LLK
C3H5+11.67 ± 0.06H2+BrEIHolmes and Osborne, 1978LLK
C3H7+9.77 ± 0.02IPIPECORosenstock, Buff, et al., 1982LBLHLM
C3H7+9.70IPITraeger, 1980LLK
C3H7+10.0 ± 0.1IEIGross, 1972LLK

Ion clustering 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 by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Lithium ion (1+) + Propane, 2-iodo- = (Lithium ion (1+) • Propane, 2-iodo-)

By formula: Li+ + C3H7I = (Li+ • C3H7I)

Quantity Value Units Method Reference Comment
Δr29.5kcal/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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]

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]

Staley and Beauchamp, 1975
Staley, R.H.; Beauchamp, J.L., Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases, J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050 . [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [all data]

Furuyama, Golden, et al., 1969
Furuyama, S.; Golden, D.M.; Benson, S.W., Thermochemistry of the gas phase equilibria i-C3H7I = C3H6 + HI, n-C3H7I = i-C3H7I, and C3H6 + 2HI = C3H8 + I2, J. Chem. Thermodyn., 1969, 1, 363-375. [all data]

Andreevskii and Rozhnov, 1962
Andreevskii, D.N.; Rozhnov, A.M., The thermodynamics of alkyl halides. The isomerization of propl iodide, Neftekhimiya, 1962, 2, 378-383. [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

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