Propane, 1,3-dibromo-
- Formula: C3H6Br2
- Molecular weight: 201.888
- IUPAC Standard InChIKey: VEFLKXRACNJHOV-UHFFFAOYSA-N
- CAS Registry Number: 109-64-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: α,γ-Dibromopropane; ω,ω'-Dibromopropane; Trimethylene bromide; Trimethylene dibromide; 1,3-Dibromopropane; CH2BrCH2CH2Br; Dibromo-1,3 propane
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Reaction thermochemistry data
Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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Individual Reactions
By formula: C3H6Br2 = C3H6Br2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 4.7 ± 0.1 | kJ/mol | Eqk | Sharonov and Rozhnov, 1971 | liquid phase; Heat of isomerization |
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 compiled as indicated in comments:
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 |
---|---|---|---|
10.07 ± 0.02 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
10.1 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
10.26 | PE | Gounelle, Menard, et al., 1975 | Vertical value; LLK |
IR Spectrum
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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
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
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
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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- 842 |
NIST MS number | 228964 |
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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | SE-54 | 120. | 971. | Grigor'eva, Vasil'ev, et al., 1993 | 15. m/0.28 mm/2.4 μm, Ar |
Capillary | SE-54 | 160. | 989. | Grigor'eva, Vasil'ev, et al., 1993 | 15. m/0.28 mm/2.4 μm, Ar |
Packed | SE-30 | 175. | 936. | Casteignau and Villessot, 1968 | Column length: 3. m |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | PEG-40M | 120. | 1419. | Grigor'eva, Vasil'ev, et al., 1993 | 40. m/0.25 mm/0.10 μm, Ar |
Capillary | PEG-40M | 120. | 1422. | Grigor'eva, Vasil'ev, et al., 1993 | 40. m/0.25 mm/0.10 μm, Ar |
Packed | Carbowax 20M | 175. | 1460. | Casteignau and Villessot, 1968 | Column length: 3. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-54 | 955. | Weber, 1986 | 25. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 919. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Packed | Apiezon L | 963.7 | Keiko, Prokop'ev, et al., 1972 | Program: not specified |
Packed | Squalane | 937.7 | Keiko, Prokop'ev, et al., 1972 | Program: not specified |
References
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Sharonov and Rozhnov, 1971
Sharonov, K.G.; Rozhnov, A.M.,
Equilibrium of the isomerization of 1,2-dibromopropane into 1,3-dibromopropane,
J. Org. Chem. USSR (Engl. Transl.), 1971, 10, 2101-2103. [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]
Gounelle, Menard, et al., 1975
Gounelle, Y.; Menard, C.; Pechine, J.M.; Solgadi, D.; Menes, F.; Botter, R.,
Conformational effects on ionization potentials; Photoelectron spectra of dibromo- and bromofluoro- alkyl compounds,
J. Electron Spectrosc. Relat. Phenom., 1975, 7, 247. [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]
Casteignau and Villessot, 1968
Casteignau, G.; Villessot, D.,
Identification par chromatographie en phase gaseuse de composés difonctionnels insaturés. I. Synthèse et indices de rétention,
Bull. Soc. Chim. Fr., 1968, 9, 3893-3903. [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, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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