Ethane, 1,2-dibromo-

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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
DH - Eugene S. Domalski and Elizabeth D. Hearing
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
Tboil404. ± 2.KAVGN/AAverage of 33 out of 37 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus282.9 ± 0.4KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple283.0KN/APitzer, 1940Crystal phase 1 phase; Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Δvap9. ± 3.kcal/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
9.9857404.7N/ASvoboda, Kubes, et al., 1992DH
8.310404.8N/AMajer and Svoboda, 1985 
9.99300.N/AGoto, Fujinawa, et al., 1996Based on data from 283. to 317. K.; AC
9.97 ± 0.02308.CSvoboda, Kubes, et al., 1992AC
9.97 ± 0.02315.CSvoboda, Kubes, et al., 1992AC
9.94 ± 0.02323.CSvoboda, Kubes, et al., 1992AC
9.92 ± 0.02330.CSvoboda, Kubes, et al., 1992AC
9.89 ± 0.02338.CSvoboda, Kubes, et al., 1992AC
9.56331.AStephenson and Malanowski, 1987Based on data from 316. to 488. K.; AC
8.94419.AStephenson and Malanowski, 1987Based on data from 404. to 578. K.; AC
11.9291.MM,ACall, 1957Based on data from 285. to 298. K.; AC
9.46340.N/ADreisbach and Shrader, 1949Based on data from 325. to 404. K. See also Dreisbach and Martin, 1949.; AC
7.43261.N/AStull, 1947Based on data from 246. to 404. 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
246. to 404.77.363434101.146153.034Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
13.1239.N/AGoto, Fujinawa, et al., 1996Based on data from 229. to 248. K.; AC
11.9258.AGoto, Fujinawa, et al., 1996Based on data from 251. to 281. K. See also Stull, 1947 and Stephenson and Malanowski, 1987.; AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
1.86249.5Domalski and Hearing, 1996CAL
9.240283.

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.46379249.54crystaline, IIcrystaline, IPitzer, 1940, 2DH
2.61580283.0crystaline, IliquidPitzer, 1940, 2DH
0.4493250.6crystaline, IIcrystaline, IRailing, 1939DH
2.5896283.1crystaline, IliquidRailing, 1939DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
1.86249.54crystaline, IIcrystaline, IPitzer, 1940, 2DH
9.242283.0crystaline, IliquidPitzer, 1940, 2DH
1.8250.6crystaline, IIcrystaline, IRailing, 1939DH
9.15283.1crystaline, 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:


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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LL - Sharon G. Lias and Joel F. Liebman

Quantity Value Units Method Reference Comment
IE (evaluated)10.35 ± 0.04eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.37PIBerman, Anicich, et al., 1979LLK
10.42PEBerman, Anicich, et al., 1979LLK
10.2PEGan, Peel, et al., 1978LLK
10.38PEGan, Peel, et al., 1978LLK
10.37PIStaley, Wieting, et al., 1977LLK
10.58 ± 0.10PEGan, Peel, et al., 1978Vertical value; LLK
10.44 ± 0.10PEGan, Peel, et al., 1978Vertical value; LLK
10.57 ± 0.02PEChau and McDowell, 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH2Br+12.34CH2BrEIHolmes, Lossing, et al., 1988LL
C2H4Br+10.53?PIBerman, Anicich, et al., 1979LLK
C2H4Br+10.53BrPIStaley, Wieting, et al., 1977LLK

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


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:   C2h     Symmetry Number σ = 2


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

ag 1 CH2 s-str 2972  D  ia 2972 p liq.
ag 2 CH2 scis 1440  C  ia 1440 dp liq.
ag 3 CH2 wag 1255  C  ia 1255 p liq. SF12)
ag 4 CC str 1053  C  ia 1053 dp liq.
ag 5 CBr str 660  C  ia 660 p liq.
ag 6 CCBr deform 190  C  ia 190 p liq.
au 7 CH2 a-str 3037  D 3037 S liq.  ia
au 8 CH2 twist 1087  C 1087 M liq.  ia
au 9 CH2 rock 753  C 753 S liq.  ia
au 10 Torsion 118  D 118 gas 132
bg 11 CH2 a-str 3013  D  ia 3013 dp
bg 12 CH2 twist 1255  C  ia 1255 p SF3)
bg 13 CH2 rock 933  C  ia 933 p
bu 14 CH2 s-str 2974  D 2974 S liq.  ia
bu 15 CH2 scis 1441  D 1441 M liq.  ia
bu 16 CH2 wag 1186  C 1186 VS liq. 1186 liq.
bu 17 CBr str 589  C 589 S liq.  ia
bu 18 CCBr deform 193  D 193 liq.  ia

Source: Shimanouchi, 1972

Gauche form     Symmetry:   C2     Symmetry Number σ = 2


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

a 1 CH2 a-str 3005  D 3005 liq. SF11)
a 2 CH2 s-str 2953  D 2953 VS liq. 2953 p liq. SF12)
a 3 CH2 scis 1420  C 1420 M liq. 1419 dp liq. SF13)
a 4 CH2 wag 1278  C 1278 M liq. 1276 liq.
a 5 CH2 twist 1104  C 1104 M liq. 1104 dp liq. SF15)
a 6 CC str 1019  C 1019 M liq. 1019 liq.
a 7 CH2 rock 898  C 898 M liq. 899 p liq.
a 8 CBr str 550  C 550 M liq. 551 liq.
a 9 CCBr deform 231  C 231 p liq.
a 10 Torsion 91  D 91 dp liq.
b 11 CH2 a-str 3005  D 3005 liq. SF1)
b 12 CH2 s-str 2953  D 2953 VS liq. 2953 p liq. SF2)
b 13 CH2 scis 1420  C 1420 M liq. 1419 dp liq. SF3)
b 14 CH2 wag 1245  C 1245 S liq. 1243 liq.
b 15 CH2 twist 1104  C 1104 W liq. 1104 dp liq. SF5)
b 16 CH2 rock 836  C 836 S liq. 836 dp liq.
b 17 CBr str 589  C 589 S liq. 583 dp liq.
b 18 CCBr deform 355  C 355 liq. 355 dp liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
iaInactive
pPolarized
dpDepolarized
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the 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-1100.795.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedOV-1125.805.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedOV-175.787.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
CapillarySqualane115.791.Lafosse and Thuaud-Chourrout, 1975Column length: 100. m; Column diameter: 0.25 mm
PackedSqualane100.783.9Evans and Smith, 1967H2/N2=3/1, Celite; Column length: 2. m
PackedSqualane100.783.Evans and Smith, 1967H2/N2=3/1, Celite; Column length: 2. m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-40M120.1247.Grigor'eva, Vasil'ev, et al., 199340. m/0.25 mm/0.10 μm, Ar
CapillaryPEG-40M120.1265.Grigor'eva, Vasil'ev, et al., 199340. m/0.25 mm/0.10 μm, Ar
PackedSP-1000100.1286.0Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSP-1000125.1299.71Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSP-100075.1267.79Castello 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
CapillaryDB-1770.9Sun and Stremple, 200330. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillarySE-54803.Weber, 198625. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C
CapillarySE-54805.Weber, 198625. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C
CapillarySE-54811.Weber, 198625. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryBP-1787.Health Safety Executive, 200050. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C
CapillaryHP-1774.Peters, de Leer, et al., 199425. m/0.2 mm/0.33 μm, He, 50. C @ 5. min, 8. K/min, 300. C @ 10. min

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

View large format table.

Column type Active phase I Reference Comment
CapillarySPB-1790.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryDB-5827.Sorimachi, Tanabe, et al., 1995He; Column length: 30. m; Program: not specified
CapillarySPB-1790.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1823.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
PackedSqualane814.9Keiko, Prokop'ev, et al., 1972Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1226.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M1265.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, Notes

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

Pitzer, 1940
Pitzer, K.S., The Heat Capacities, Heats of Transition and Fusion, and Entropies of Ethylene Dichloride and Ethylene Dibromide, J. Am. Chem. Soc., 1940, 62, 331-5. [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]

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]

Goto, Fujinawa, et al., 1996
Goto, Hirotoshi; Fujinawa, Tasuku; Asahi, Hidemasa; Inabe, Tamotsu; Ogata, Hironori; Miyajima, Seiichi; Maruyama, Yusei, Crystal Structures and Physical Properties of 1,6-Diaminopyrene-p-chloranil (DAP-CHL) Charge-Transfer Complex. Two Polymorphs and Their Unusual Electrical Properties., Bull. Chem. Soc. Jpn., 1996, 69, 1, 85-93, https://doi.org/10.1246/bcsj.69.85 . [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]

Call, 1957
Call, F., Determination of the vapour pressure of ethylene dibromide, J. Sci. Food Agric., 1957, 8, 2, 81-85, https://doi.org/10.1002/jsfa.2740080204 . [all data]

Dreisbach and Shrader, 1949
Dreisbach, R.R.; Shrader, S.A., Vapor Pressure--Temperature Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 12, 2879-2880, https://doi.org/10.1021/ie50480a054 . [all data]

Dreisbach and Martin, 1949
Dreisbach, R.R.; Martin, R.A., Physical Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 12, 2875-2878, https://doi.org/10.1021/ie50480a053 . [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]

Pitzer, 1940, 2
Pitzer, K.S., The heat capacities, heats of transition and fusion, and entropies of ethylene dichloride and ethylene dibromide, J. Am. Chem. Soc., 1940, 62, 331-335. [all data]

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

Gan, Peel, et al., 1978
Gan, T.H.; Peel, J.B.; Willett, G.D., Photoelectron spectra of the gauche and trans conformers of 1,2-dibromoethane, J. Mol. Struct., 1978, 44, 211. [all data]

Staley, Wieting, et al., 1977
Staley, R.H.; Wieting, R.D.; Beauchamp, J.L., Carbenium ion stabilities in the gas phase and solution. An ion cyclotron resonance study of bromide transfer reactions involving alkali ions, alkyl carbenium ions, acyl cations and cyclic halonium ions, J. Am. Chem. Soc., 1977, 99, 5964. [all data]

Chau and McDowell, 1975
Chau, F.T.; McDowell, C.A., Photoelectron spectra of 1,2 dichloro-, 1,2 dibromo- and 1,2 diiodo-ethane, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 365. [all data]

Holmes, Lossing, et al., 1988
Holmes, J.L.; Lossing, F.P.; McFarlane, R.A., Stabilization energy and positional effects in halogen-substituted alkyl ions., Int. J. Mass Spectrom. Ion Phys., 1988, 86, 209. [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]

Lafosse and Thuaud-Chourrout, 1975
Lafosse, M.; Thuaud-Chourrout, N., Etude du comportement de composés halogénés et mèthoxylés en CG dans le cas de quatre phases stationnaires liquides pouvant former des liaisons de type donneur-accepteur d'électrons avec les groupes fonctionnels de ces composés, Chromatographia, 1975, 8, 4, 195-202, https://doi.org/10.1007/BF02274456 . [all data]

Evans and Smith, 1967
Evans, M.B.; Smith, J.F., Gas chromatography in qualitative analysis. IV. An investigation of the changes in relative rentention data accompanying the oxidation of apolar stationary phases, J. Chromatogr., 1967, 28, 277-284, https://doi.org/10.1016/S0021-9673(01)85968-9 . [all data]

Grigor'eva, Vasil'ev, et al., 1993
Grigor'eva, D.N.; Vasil'ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 1993, 48, 7, 817-822. [all data]

Sun and Stremple, 2003
Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [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]

Health Safety Executive, 2000
Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]

Peters, de Leer, et al., 1994
Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M., Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide, J. Chromatogr. A, 1994, 686, 2, 253-261, https://doi.org/10.1016/0021-9673(94)00719-5 . [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]

Sorimachi, Tanabe, et al., 1995
Sorimachi, J.; Tanabe, A.; Mitobe, H.; Kuniaki, K.; Masaaki, S., Programmed temperature retention indices for volatile organic compounds on headspace GC/MS analysis, Niigata-ken Eisei Kogai Kenkyusho Nenpo, 1995, 11, 75-79. [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [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]

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]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]


Notes

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References