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Propane, 1-iodo-2-methyl-

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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 by: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
165.5298.15Shehatta, 1993 
162.3298.von Reis, 1881T = 290 to 417 K.

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, Kenneth Kroenlein 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
Tboil393.2KN/AWeast and Grasselli, 1989BS
Tboil394.2KN/AMajer and Svoboda, 1985 
Tboil393.KN/AOgata and Aoki, 1969Uncertainty assigned by TRC = 2. K; TRC
Tboil393.6KN/ALecat, 1927Uncertainty assigned by TRC = 0.5 K; TRC
Tboil393.6KN/ALecat, 1927, 2Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Tfus169.15KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.4 K; TRC
Tfus169.KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Deltavap38.86kJ/molN/AMajer and Svoboda, 1985 
Deltavap38.8 ± 0.1kJ/molCWadsö, Luoma, et al., 1968AC
Deltavap38.83 ± 0.02kJ/molCWadso, 1968ALS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
33.54394.2N/AMajer and Svoboda, 1985 
41.1271.AStephenson and Malanowski, 1987Based on data from 256. - 393. K. See also Stull, 1947.; 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
256. - 393.64.723231711.247-30.92Stull, 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:


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
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)9.18 ± 0.01eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
9.23ESTLuo and Pacey, 1992LL
9.18PEKimura, Katsumata, et al., 1981LLK
9.20PEBoschi and Salahub, 1974LLK
9.04PEBoschi and Salahub, 1974LLK
9.202SBoschi and Salahub, 1972LLK
9.20PEBoschi and Salahub, 1972LLK
9.18 ± 0.005PECocksey, Eland, et al., 1971LLK
9.08PEBrogli and Heilbronner, 1971LLK
9.18 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
9.4PEDromey and Peel, 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H9+9.180 ± 0.015IPIPECOKeister, Riley, et al., 1993T = 0K; LL

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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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Mass spectrum
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Additional Data

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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 125457

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Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedSqualane27.759.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.767.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.773.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.779.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [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]

Ogata and Aoki, 1969
Ogata, Y.; Aoki, K., Reaction of Alkyl Iodides with Peracetic Acid in the Presence of Aromatic Compounds, J. Org. Chem., 1969, 34, 3974. [all data]

Lecat, 1927
Lecat, M., New binary azeotropes: 7th list, Ann. Soc. Sci. Bruxelles, Ser. B, 1927, 47, 108-14. [all data]

Lecat, 1927, 2
Lecat, M., New binary azeotropes: 5th list, Recl. Trav. Chim. Pays-Bas, 1927, 46, 240-7. [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]

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]

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]

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]

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]

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]

Keister, Riley, et al., 1993
Keister, J.W.; Riley, J.S.; Baer, T., The tert-butyl ion heat of formation and the isobutene proton affinity, J. Am. Chem. Soc., 1993, 115, 12613. [all data]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]


Notes

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