Propane, 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
Δfgas-34. ± 1.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Δcgas-492.26 ± 0.19kcal/molCcbFletcher and Pilcher, 1971 

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

Quantity Value Units Method Reference Comment
Δcliquid-484.8 ± 2.0kcal/molCcbSmith, Bjellerup, et al., 1953Reanalyzed by Cox and Pilcher, 1970, Original value = -483.72 kcal/mol

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
Tboil308. ± 2.KAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus155.97KN/ADreisbach, 1955Uncertainty assigned by TRC = 0.02 K; TRC
Tfus156.15KN/ATimmermans and Martin, 1928Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Δvap6.60kcal/molN/ADjkyj, Paulech, et al., 1960Based on data from 271. to 312. K.; AC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
7.22254.AStephenson and Malanowski, 1987Based on data from 239. to 310. K.; AC
7.31209.N/AStull, 1947Based on data from 194. to 309. K.; AC
6.50 ± 0.20307.VMathews and Fehlandt, 1931Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 6.34 kcal/mol; ALS
6.52288.N/ARex, 1906Based on data from 273. to 303. K. See also Boublik, Fried, et al., 1984.; 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
194.3 to 309.73.813731022.222-41.619Stull, 1947Coefficents calculated by NIST from author's data.
273. to 303.4.97051631.719.836Rex, 1906, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
1.77156.Acree, 1991AC

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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
B - John E. Bartmess
M - 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. 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

Propane, 2-chloro- = Propene + Hydrogen chloride

By formula: C3H7Cl = C3H6 + HCl

Quantity Value Units Method Reference Comment
Δr17.3 ± 0.2kcal/molEqkNoren and Sunner, 1970gas phase; ALS
Δr17.62 ± 0.15kcal/molEqkKabo and Andreevskii, 1963gas phase; At 415.5 K; ALS
Δr17.45 ± 0.50kcal/molEqkHowlett, 1955gas phase; ALS

Chlorine anion + Propane, 2-chloro- = (Chlorine anion • Propane, 2-chloro-)

By formula: Cl- + C3H7Cl = (Cl- • C3H7Cl)

Quantity Value Units Method Reference Comment
Δr14.7 ± 1.0kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr7.80 ± 0.20kcal/molTDAsLi, Ross, et al., 1996gas phase; B

Bromine anion + Propane, 2-chloro- = (Bromine anion • Propane, 2-chloro-)

By formula: Br- + C3H7Cl = (Br- • C3H7Cl)

Quantity Value Units Method Reference Comment
Δr12.4 ± 1.0kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr6.26 ± 0.20kcal/molTDAsLi, Ross, et al., 1996gas phase; B

Methyl cation + Propane, 2-chloro- = (Methyl cation • Propane, 2-chloro-)

By formula: CH3+ + C3H7Cl = (CH3+ • C3H7Cl)

Quantity Value Units Method Reference Comment
Δr77.kcal/molPHPMSSharma, Meza de Hojer, et al., 1985gas phase; from i-C3H7+ + CH3Cl; Cox and Pilcher, 1970, 2, Rosenstock, Buff, et al., 1982, Sen Sharma and Kebarle, 1978; M

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

By formula: Li+ + C3H7Cl = (Li+ • C3H7Cl)

Quantity Value Units Method Reference Comment
Δr30.kcal/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

n-Propyl chloride = Propane, 2-chloro-

By formula: C3H7Cl = C3H7Cl

Quantity Value Units Method Reference Comment
Δr-3.0 ± 0.2kcal/molEqkKabo and Andreevskii, 1965gas phase; Correction by Andreevskii, 1972; ALS

Hydrogen + Propane, 2-chloro- = Propane + Hydrogen chloride

By formula: H2 + C3H7Cl = C3H8 + HCl

Quantity Value Units Method Reference Comment
Δr-13.94 ± 0.17kcal/molChydDavies, Lacher, et al., 1965gas phase; ALS

Propene + Hydrogen chloride = Propane, 2-chloro-

By formula: C3H6 + HCl = C3H7Cl

Quantity Value Units Method Reference Comment
Δr-17.54kcal/molEqkKabo and Andreevskii, 1963gas phase; At 385°K; ALS

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
0.068 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species. Value at T = 293. K.
0.062 VN/A 

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)

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

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-4938
NIST MS number 229273

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References

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

Fletcher and Pilcher, 1971
Fletcher, R.A.; Pilcher, G., Measurements of heats of combustion by flame calorimetry. Part 7.-Chloromethane, chloroethane, 1-chloropropane, 2-chloropropane, Trans. Faraday Soc., 1971, 67, 3191-3201. [all data]

Smith, Bjellerup, et al., 1953
Smith, L.; Bjellerup, L.; Krook, S.; Westermark, H., Heats of combustion of organic chloro compounds determined by the "quartz wool" method, Acta Chem. Scand., 1953, 7, 65. [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]

Dreisbach, 1955
Dreisbach, R.R., Physical Properties of Chemical Compounds, Advances in Chemistry Series No. 15, Am. Chem. Soc.: Washington, D. C., 1955. [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]

Djkyj, Paulech, et al., 1960
Djkyj, J.; Paulech, J.; Seprakova, M., Chem. Zvesti, 1960, 14, 327. [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]

Mathews and Fehlandt, 1931
Mathews, J.H.; Fehlandt, P.R., The heats of vaporization of some organic compounds, J. Am. Chem. Soc., 1931, 53, 3212-32. [all data]

Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P., Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]

Rex, 1906
Rex, A., Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1906, 55, 355. [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]

Rex, 1906, 2
Rex, A., Uber die Loslichkeit der Halogenderivate der Kohlenwasserstoffe in Wasser, Z. Phys. Chem. (Frankfurt/Main), 1906, 55, 355-370. [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Noren and Sunner, 1970
Noren, I.; Sunner, S., The enthalpy of formation of 2-chloropropane from equilibrium studies, J. Chem. Thermodyn., 1970, 2, 597-602. [all data]

Kabo and Andreevskii, 1963
Kabo, G.Ya.; Andreevskii, D.N., Equilibrium of 2-chloropropane dehydrochlorination, Neftekhimiya, 1963, 3, 764-770. [all data]

Howlett, 1955
Howlett, K.E., The use of equilibrium constants to calculate thermodynamic quantities. Part II, J. Chem. Soc., 1955, 1784-17. [all data]

Li, Ross, et al., 1996
Li, C.; Ross, P.; Szulejko, J.; McMahon, T.B., High-Pressure Mass Spectrometric Investigations of the Potential Energy Surfaces of Gas-Phase Sn2 Reactions., J. Am. Chem. Soc., 1996, 118, 39, 9360, https://doi.org/10.1021/ja960565o . [all data]

Sharma, Meza de Hojer, et al., 1985
Sharma, D.M.S.; Meza de Hojer, S.; Kebarle, P., Stabilities of halonium ions from a study of gas-phase equilibria R+ + XR' = (RXR')+, J. Am. Chem. Soc., 1985, 107, 13, 3757, https://doi.org/10.1021/ja00299a002 . [all data]

Cox and Pilcher, 1970, 2
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds in Academic Press, New York, 1970. [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]

Sen Sharma and Kebarle, 1978
Sen Sharma, D.K.; Kebarle, P., Binding Energies and Stabilities of Chloronium Ions from Study of the Gas - Phase Equilibria: R1+ + ClR2 = R1ClR2+, J. Am. Chem. Soc., 1978, 100, 18, 5826, https://doi.org/10.1021/ja00486a039 . [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]

Kabo and Andreevskii, 1965
Kabo, G. Ya; Andreevskii, D.N., Thermodynamics of monochloropropane isomerization, Neftekhimiya, 1965, 5, 132-135. [all data]

Andreevskii, 1972
Andreevskii, D.N., Thermochemistry of organic halogeno-compounds, Russ. J. Phys. Chem. (Engl. Transl.), 1972, 46, 819-820. [all data]

Davies, Lacher, et al., 1965
Davies, J.; Lacher, J.R.; Park, J.D., Reaction heats of organic compounds. Part 4.-Heats of hydrogenation of n- and iso-Propyl bromides and chlorides, Trans. Faraday Soc., 1965, 61, 2413-2416. [all data]


Notes

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