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Ethane, 1-bromo-2-chloro-

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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
130.1300.Railing, 1939T = 90 to 320 K. Data graphically only. Value read from graph.

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
DH - Eugene S. Domalski and Elizabeth D. Hearing
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

Quantity Value Units Method Reference Comment
Tboil390. ± 30.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus256.4KN/ABuckingham and Donaghy, 1982BS
Tfus256.5KN/ARailing, 1939, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.2 K; TRC
Tfus198.8KN/ATimmermans, 1922Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Deltavap38.13 ± 0.04kJ/molCWadso, 1968ALS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
38.060379.8N/ASvoboda, Kubes, et al., 1992DH
37.6 ± 0.1308.CSvoboda, Kubes, et al., 1992AC
37.3 ± 0.1315.CSvoboda, Kubes, et al., 1992AC
36.9 ± 0.1323.CSvoboda, Kubes, et al., 1992AC
36.6 ± 0.1330.CSvoboda, Kubes, et al., 1992AC
36.4 ± 0.1338.CSvoboda, Kubes, et al., 1992AC
39.5244. - 379.N/AStull, 1947AC

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
244.4 - 379.84.39541500.797-37.88Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
9.62256.4Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
17.15182.Domalski and Hearing, 1996CAL
37.53256.4

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
3.100182.crystaline, IIcrystaline, IRailing, 1939DH
9.625256.4crystaline, IliquidRailing, 1939DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
17.0182.crystaline, II, Lambdacrystaline, I, type transitionRailing, 1939DH
37.5256.4crystaline, IliquidRailing, 1939DH

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:


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
1.1 VN/A

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:
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)10.57 ± 0.05eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.55PIBerman, Anicich, et al., 1979LLK
10.52PEBerman, Anicich, et al., 1979LLK
10.63 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
10.63PEOhno, Imai, et al., 1985Vertical value; LBLHLM
10.5 ± 0.1PECarnovale, Gan, et al., 1979Vertical value; Gauche conformer; LLK
10.7 ± 0.1PECarnovale, Gan, et al., 1979Vertical value; Trans conformer; LLK
10.65 ± 0.01PEChau and McDowell, 1976Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H4Br+10.89?PIBerman, Anicich, et al., 1979LLK
C2H4Cl+10.72?PIBerman, Anicich, et al., 1979LLK

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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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, 1998.
NIST MS number 291267

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Vibrational and/or electronic energy levels

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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: Takehiko Shimanouchi

Trans form     Symmetry:   Cs     Symmetry Number sigma = 1


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a' 1 CH2 s-str 2960  D 2960 liq. SF(«nu»2, )gauche «nu»3, gauche «nu»4
a' 2 CH2 s-str 2960  D 2960 liq. SF(«nu»1, )gauche «nu»3, gauche «nu»4
a' 3 CH2 scis 1446  D 1446 S sln.
a' 4 CH2 scis 1444  C 1444 liq.
a' 5 CH2 wag 1284  C 1284 M sln. 1284 p liq.
a' 6 CH2 wag 1203  C 1203 S sln. 1203 liq.
a' 7 CC str 1052  C 1056 M sln. 1052 dp liq.
a' 8 CCl str 726  C 722 S sln. 726 p liq.
a' 9 CBr str 630  C 630 S sln. 630 liq.
a' 10 CCCl deform 251  C 251 p liq. SF()gauche «nu»17
a' 11 CCBr deform 202  C 202.0 solid solid 210 liq.
a 12 CH2 a-str 3010  D 3010 liq. SF(«nu»13, )gauche «nu»1, gauche «nu»2
a 13 CH2 a-str 3010  D 3010 liq. SF(«nu»12, )gauche «nu»1, gauche «nu»2
a 14 CH2 twist 1259  C 1258 VW sln. 1259 liq.
a 15 CH2 twist 1111  D 1111 M sln.
a 16 CH2 rock 961  C 961 VW sln. 961 liq.
a 17 CH2 rock 763  D 763 M sln.
a 18 Torsion 123  C 123 solid solid

Source: Shimanouchi, 1972

Gauche form     Symmetry:   C1     Symmetry Number sigma = 1


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a 1 CH2 a-str 3010  D 3010 liq. SF(«nu»2 )trans «nu»12, trans «nu»13
a 2 CH2 a-str 3010  D 3010 liq. SF(«nu»1 )trans «nu»12, trans «nu»13
a 3 CH2 s-str 2960  D 2960 liq. SF(«nu»4, )trans «nu»1, trans «nu»2
a 4 CH2 s-str 2960  D 2960 liq. SF(«nu»3, )trans «nu»1, trans «nu»2
a 5 CH2 scis 1428  D 1428 S liq. 1421 liq. OV(«nu»6)
a 6 CH2 scis 1428  D 1428 S liq. 1421 liq. OV(«nu»5)
a 7 CH2 wag 1299  C 1299 S liq. 1299 liq.
a 8 CH2 wag 1260  C 1260 S liq. 1259 liq.
a 9 CH2 twist 1190  D 1190 M liq. 1189 p liq.
a 10 CH2 twist 1127  C 1127 M liq. 1128 dp liq.
a 11 CC str 1025  C 1025 M liq. 1023 liq.
a 12 CH2 rock 923  C 923 S liq. 919 p liq.
a 13 CH2 rock 856  C 856 S liq. 852 liq.
a 14 CCl str 664  C 664 S liq. 665 liq.
a 15 CBr str 571  C 571 S liq. 568 p liq.
a 16 CCCl deform 385  C 385 dp liq.
a 17 CCBr deform 251  D 251 liq. SF()trans «nu»10
a 18 Torsion 107  D 107 liq.

Source: Shimanouchi, 1972

Notes

SStrong
MMedium
VWVery weak
pPolarized
dpDepolarized
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.
OVOverlapped by band indicated in parentheses.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty

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
PackedOV-1100.716.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedOV-1125.723.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedOV-175.708.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSqualane27.681.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.688.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.693.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.698.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedSP-1000100.1186.26Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSP-1000125.1192.67Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSP-100075.1174.97Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m

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

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Column type Active phase I Reference Comment
CapillarySE-54729.Weber, 198625. m/0.31 mm/0.17 «mu»m, H2, 2. K/min; Tstart: 35. C

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

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Column type Active phase I Reference Comment
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.704.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
PackedSqualane725.2Keiko, Prokop'ev, et al., 1972Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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.

Railing, 1939
Railing, W.E., The specific heat of some ethylene halides, J. Am. Chem. Soc., 1939, 61, 3349-3353. [all data]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Railing, 1939, 2
Railing, W.E., The Specific Heat of Some Ethylene Halides, J. Am. Chem. Soc., 1939, 61, 3349. [all data]

Timmermans, 1922
Timmermans, J., Investigation of the Freezing Point of Organic Substances VII, Bull. Soc. Chim. Belg., 1922, 31, 389. [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]

Svoboda, Kubes, et al., 1992
Svoboda, V.; Kubes, V.; Basarova, P., Enthalpies of vaporization and cohesive energies of 1,1,2,2-tetrachloro-1,2-difluoroethane, 1,2-dibromoethane, 1-bromo-2-chloroethane, 1,3-dibromo-propane, and 1,4-dibromo-2,3-dichloro-1,1,2,3,4,4-hexafluorobutane, J. Chem. Thermodyn., 1992, 24, 555-558. [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]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Berman, Anicich, et al., 1979
Berman, D.W.; Anicich, V.; Beauchamp, J.L., Stabilities of isomeric halonium ions C2H4X+ (X = Cl, Br) by photoionization mass spectrometry iand on cyclotron resonance spectroscopy. General considerations of the relative stabilities of cyclic and acyclic isomeric onium ions, J. Am. Chem. Soc., 1979, 101, 1239. [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]

Ohno, Imai, et al., 1985
Ohno, K.; Imai, K.; Harada, Y., Variations in reactivity of lone-pair electrons due to intramolecular hydrogen bonding as observed by penning ionization electron spectroscopy, J. Am. Chem. Soc., 1985, 107, 8078. [all data]

Carnovale, Gan, et al., 1979
Carnovale, F.; Gan, T.H.; Peel, J.B., Photoelectron spectra of the gauche and trans conformers of 1,2-bromochloroethane, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 87. [all data]

Chau and McDowell, 1976
Chau, F.T.; McDowell, C.A., Photoelectron spectra of 1,2-dibromo-1,1-difluoroethane, 1,2-bromochloroethane, and 1,2-dichloro-, 1,2-dibromo-, and 1,2-diiodotetrafluoroethane, J. Phys. Chem., 1976, 80, 2923. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]

Castello and Gerbino, 1988
Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 1988, 437, 33-45, https://doi.org/10.1016/S0021-9673(00)90369-8 . [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]

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]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Keiko, Prokop'ev, et al., 1972
Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 1972, 12, 2629-2633. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, References