Propane, 2-chloro-2-methyl-

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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
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil324.1 ± 0.9KAVGN/AAverage of 14 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus247. ± 3.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple247.53KN/ADworkin and Guillamin, 1966Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Δvap6.977kcal/molN/AMajer and Svoboda, 1985 
Δvap6.84kcal/molCGCChickos, Hosseini, et al., 1995Based on data from 313. to 353. K.; AC
Δvap6.93 ± 0.02kcal/molCWadsö, Luoma, et al., 1968AC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
6.585324.N/AMajer and Svoboda, 1985 
7.72268.AStephenson and Malanowski, 1987Based on data from 253. to 358. K. See also Dykyj, 1971.; AC
6.64309.AStephenson and Malanowski, 1987Based on data from 295. to 323. K. See also Calero, Valle, et al., 1969.; AC
6.5310.N/ACalero, Valle, et al., 1969Based on data from 295. to 323. K. See also Boublik, Fried, et al., 1984.; AC
6.96269.N/AStull, 1947Based on data from 254. to 324. 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
295. to 319.711.0485110.567-221.514Calero, Valle, et al., 1969, 2Coefficents calculated by NIST from author's data.
254. to 324.4.236301281.242-21.795Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Method Reference Comment
0.452247.8DSCTamarit, López, et al., 2000AC
0.471248.1N/ALange, 1985AC
0.476248.4N/AUrban, Janik, et al., 1972AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
2.450182.9Dean, 1985CAL
6.410219.3
1.90248.1

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.4479182.91crystaline, IIIcrystaline, IIDworkin and Guillamin, 1966, 2DH
1.406219.25crystaline, IIcrystaline, IDworkin and Guillamin, 1966, 2DH
0.4950247.53crystaline, IliquidDworkin and Guillamin, 1966, 2DH
0.4099183.1crystaline, IIIcrystaline, IIKushner, Crowe, et al., 1950DH
1.390219.6crystaline, IIcrystaline, IKushner, Crowe, et al., 1950DH
0.4804248.1crystaline, IliquidKushner, Crowe, et al., 1950DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
2.450182.91crystaline, IIIcrystaline, IIDworkin and Guillamin, 1966, 2DH
6.413219.25crystaline, IIcrystaline, IDworkin and Guillamin, 1966, 2DH
2.00247.53crystaline, IliquidDworkin and Guillamin, 1966, 2DH
2.2183.1crystaline, IIIcrystaline, IIKushner, Crowe, et al., 1950DH
6.33219.6crystaline, IIcrystaline, IKushner, Crowe, et al., 1950DH
1.9248.1crystaline, IliquidKushner, Crowe, et al., 1950DH

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

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 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

Ionization energy determinations

IE (eV) Method Reference Comment
10.58ESTLuo and Pacey, 1992LL
10.3 ± 0.1EIBaldwin, Maccoll, et al., 1964RDSH
10.61 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
10.69PEKimura, Katsumata, et al., 1981Vertical value; LLK
10.76PEFlamini, Semprini, et al., 1976Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H8+9.56HClEIBaldwin, Maccoll, et al., 1966RDSH
C4H9+10.51 ± 0.01ClPIMcLoughlin and Traeger, 1979LLK
C4H9+10.80 ± 0.07ClEIBaldwin, Maccoll, et al., 1966RDSH

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.

Dworkin and Guillamin, 1966
Dworkin, A.; Guillamin, M., Specific heat of tert-butyl chloride at low temperature, J. Chim. Phys. Phys.-Chim. Biol., 1966, 63, 53. [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]

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]

Dykyj, 1971
Dykyj, J., Petrochemia, 1971, 11, 2, 27. [all data]

Calero, Valle, et al., 1969
Calero, G.C.; Valle, M.M.; Losa, C.G., Rev. Acad. Cienc. Fis. Quim. Nat. Zaragoza, 1969, 24, 2, 137. [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [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]

Calero, Valle, et al., 1969, 2
Calero, G.C.; Valle, M.M.; Losa, C.G., Estudio Termodinamico del Sistema 2-Cloro, 2-Metilpropano 2-Bromo, 2-Metilpropano, Rev. Acad. Cienc. Exactas Fis. Quim. Nat. Zaragoza, 1969, 24, 2, 137-158. [all data]

Tamarit, López, et al., 2000
Tamarit, J.Ll.; López, D.O.; Alcobé, X.; Barrio, M.; Salud, J.; Pardo, L.C., Thermal and Structural Characterization of (CH 3 ) 3 CCl, Chem. Mater., 2000, 12, 2, 555-563, https://doi.org/10.1021/cm9911565 . [all data]

Lange, 1985
Lange, N.A., Lange's Handbook of Chemistry, 13th Edition, J.A. Dean, ed(s)., McGraw-Hill, New York, NY, 1985, 1792. [all data]

Urban, Janik, et al., 1972
Urban, S.; Janik, J.A.; Lenik, J.; Mayer, J.; Waluga, T.; Wróbel, S., Calorimetric, dielectric, and infrared investigations of solid t-butyl chloride, Phys. Stat. Sol. (a), 1972, 10, 1, 271-280, https://doi.org/10.1002/pssa.2210100132 . [all data]

Dean, 1985
Dean, J.A., Lange's Handbook of Chemistry, 1985, McGraw-Hill. [all data]

Dworkin and Guillamin, 1966, 2
Dworkin, A.; Guillamin, M., Chaleur specifique du chlorure de tertiobutyle a basse temperature, J. chim. Phys. physicochim., 1966, 63, 53-58. [all data]

Kushner, Crowe, et al., 1950
Kushner, L.M.; Crowe, R.W.; Smyth, C.P., The heat capacities and dielectric constants of some alkyl halides in the solid state, J. Am. Chem. Soc., 1950, 72, 1091-1098. [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]

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]

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]

Flamini, Semprini, et al., 1976
Flamini, A.; Semprini, E.; Stefani, F.; Sorriso, S.; Cardaci, G., He(I) photoelectron spectra and semiempirical molecular-orbital calculations on methylmetal halides of group 4A elements, J. Chem. Soc. Dalton Trans., 1976, 731. [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]

McLoughlin and Traeger, 1979
McLoughlin, R.G.; Traeger, J.C., Heat of formation for tert-butyl cation in the gas phase, J. Am. Chem. Soc., 1979, 101, 5791. [all data]


Notes

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