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Butane, 2-chloro-

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Gas 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-166.66 ± 0.99kJ/molCcrHe, An, et al., 1992 

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
Deltafliquid-198.43 ± 0.99kJ/molCcrHe, An, et al., 1992ALS
Quantity Value Units Method Reference Comment
Deltacliquid-2685.47 ± 0.95kJ/molCcrHe, An, et al., 1992ALS

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
160.9298.15Shehatta, 1993DH
174.0298.15He, An, et al., 1992DH

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil341.3 ± 0.8KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus141.85KN/ATimmermans and Martin, 1928Uncertainty assigned by TRC = 0.5 K; racemic; TRC
Quantity Value Units Method Reference Comment
Tc520.6KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap31. ± 2.kJ/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
29.17341.4N/AMajer and Svoboda, 1985 
30.9328.EBDahmani, Wichterle, et al., 1996Based on data from 315. - 341. K.; AC
33.1281.AStephenson and Malanowski, 1987Based on data from 266. - 377. K.; AC
30.7 ± 0.1313.CTekac, Majer, et al., 1981AC
29.9 ± 0.1328.CTekac, Majer, et al., 1981AC
29.1 ± 0.1343.CTekac, Majer, et al., 1981AC
28.2 ± 0.1358.CTekac, Majer, et al., 1981AC
31.8288.N/ARoland, 1928Based on data from 273. - 312. K. See also Boublik, Fried, et al., 1984.; 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
273.47 - 313.004.006671190.334-44.082Roland, 1928, 2Coefficents 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 by: 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

Butane, 2-chloro- = 2-Butene, (Z)- + Hydrogen chloride

By formula: C4H9Cl = C4H8 + HCl

Quantity Value Units Method Reference Comment
Deltar67.15kJ/molEqkLevanova and Andreevskii, 1964gas phase; At 420 K

Butane, 2-chloro- = 1-Butene + Hydrogen chloride

By formula: C4H9Cl = C4H8 + HCl

Quantity Value Units Method Reference Comment
Deltar75.31kJ/molEqkLevanova and Andreevskii, 1964gas phase; At 420 K

Butane, 2-chloro- = 2-Butene, (E)- + Hydrogen chloride

By formula: C4H9Cl = C4H8 + HCl

Quantity Value Units Method Reference Comment
Deltar63.81kJ/molEqkLevanova and Andreevskii, 1964gas phase; At 420 K

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.053 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.0414500.XLeighton and Calo, 1981 

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)10.57 ± 0.06eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.59ESTLuo and Pacey, 1992LL
10.53PITraeger, 1981LLK
10.5 ± 0.1EIBaldwin, Maccoll, et al., 1964RDSH
10.65 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
10.72PEKimura, Katsumata, et al., 1981Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H8+10.41 ± 0.08HClEIMaccoll and Mathur, 1980LLK
C4H8+10.71HClEIBaldwin, Maccoll, et al., 1966RDSH
C4H9+10.73ClPITraeger, 1981LLK
C4H9+10.99 ± 0.05ClEIBaldwin, Maccoll, et al., 1966RDSH

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 Japan AIST/NIMC Database- Spectrum MS-NW- 940
NIST MS number 228828

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), NIST Free Links, References, Notes

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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedSqualane80.589.Pacáková, Vojtechová, et al., 1988N2, Chezasorb AW-HMDS; Column length: 1.2 m
PackedSqualane27.582.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.586.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.588.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.591.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedApiezon L130.609.von Kováts, 1958Celite (40:60 Gewichtsverhaltnis)
PackedApiezon L70.599.von Kováts, 1958Celite (40:60 Gewichtsverhaltnis)

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPetrocol DH598.38White, Douglas, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryPetrocol DH598.87White, Douglas, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryPetrocol DH598.White, Hackett, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillarySE-54611.Weber, 198625. m/0.31 mm/0.17 «mu»m, H2, 2. K/min; Tstart: 35. C

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryApiezon L130.616.Arruda, Junkes, et al., 2008 

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxanes601.Zenkevich, 2003Program: not specified
CapillaryMethyl Silicone601.Zenkevich and Marinichev, 2001Program: not specified
CapillaryMethyl Silicone601.Zenkevich, 2001Program: not specified
CapillaryMethyl Silicone601.Zenkevich, 1999Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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.

He, An, et al., 1992
He, J.; An, X.; Hu, R., Measurements of enthalpies of formation of 2-chlorobutane and 1,2-dichlorobutane in gaseous state, Acta Chim. Sin., 1992, 50, 961-966. [all data]

Shehatta, 1993
Shehatta, I., Heat capacity at constant pressure of some halogen compounds, Thermochim. Acta, 1993, 213, 1-10. [all data]

Timmermans and Martin, 1928
Timmermans, J.; Martin, F., Study of the Physical Constants of Twenty Organic Compounds of the Physical Constants of Twenty Organic Compounds, J. Chim. Phys. Phys.-Chim. Biol., 1928, 25, 411. [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]

Dahmani, Wichterle, et al., 1996
Dahmani, Omar; Wichterle, Ivan; Ait-Kaci, Ahmed, Isothermal vapour-liquid equilibria for binary systems of chloroalkanes with heptane, toluene and methylcyclohexane at 323.15 and 333.15 K, Fluid Phase Equilibria, 1996, 124, 1-2, 135-146, https://doi.org/10.1016/S0378-3812(96)03106-8 . [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]

Tekac, Majer, et al., 1981
Tekac, V.; Majer, V.; Svoboda, V.; Hynek, V., Enthalpies of vaporization and cohesive energies for six monochlorinated alkanes, J. Chem. Thermodyn., 1981, 13, 659-662. [all data]

Roland, 1928
Roland, M., Bull. Soc. Chim. Belg., 1928, 37, 117. [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]

Roland, 1928, 2
Roland, M.M., Determination Experimentale de l'activite Thermodynamique des Composants de Melanges Binaires de Composes Organiques, Bull. Soc. Chim. Belg., 1928, 37, 117-140. [all data]

Levanova and Andreevskii, 1964
Levanova, S.V.; Andreevskii, D.N., The equilibrium of 2-chlorobutane dehydrochlorination, Neftekhimiya, 1964, 4, 329-336. [all data]

Leighton and Calo, 1981
Leighton, D.T.; Calo, J.M., Distribution Coefficients of Chlorinated Hydrocarbons in Dilute Air-Water Systems for Groundwater Contamination Applications, J. Chem. Eng. Data, 1981, 26, 382-385. [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]

Traeger, 1981
Traeger, J.C., Heat of formation of sec-butyl cation in the gas phase, Org. Mass Spectrom., 1981, 16, 193. [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]

Maccoll and Mathur, 1980
Maccoll, A.; Mathur, D., Hydrogen chloride elimination from the molecular ions of alkyl chlorides, Org. Mass Spectrom., 1980, 15, 483. [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]

Pacáková, Vojtechová, et al., 1988
Pacáková, V.; Vojtechová, H.; Coufal, P., Reaction gas chromatography: study of the photodecomposition of halogenated hydrocarbons, Chromatographia, 1988, 25, 7, 621-626, https://doi.org/10.1007/BF02327659 . [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]

von Kováts, 1958
von Kováts, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 1958, 41, 7, 1915-1932, https://doi.org/10.1002/hlca.19580410703 . [all data]

White, Douglas, et al., 1992
White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 1992, 6, 1, 76-82, https://doi.org/10.1021/ef00031a012 . [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

Weber, 1986
Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 8, 446-451, https://doi.org/10.1002/jhrc.1240090806 . [all data]

Arruda, Junkes, et al., 2008
Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 2008, 22, 3-4, 186-194, https://doi.org/10.1002/cem.1121 . [all data]

Zenkevich, 2003
Zenkevich, I.G., Criteria for Evaluation of Elution Order of Isomeric Organic Compounds, Zh. Phys. Khim. (Rus.), 2003, 77, 1, 92-98. [all data]

Zenkevich and Marinichev, 2001
Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 2001, 42, 5, 893-902. [all data]

Zenkevich, 2001
Zenkevich, I.G., Interpretation of Gas Chromatographic Retention Indices in estimation of Structures of Isomeric Products of Radical Chlorinating of Alkyl Arenes, Zh. Org. Khim., 2001, 37, 2, 283-293. [all data]

Zenkevich, 1999
Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 1999, 54, 12, 1272-1279. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References