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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Condensed phase thermochemistry data
Go To: Top, Phase change data, Henry's Law data, 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: Eugene S. Domalski and Elizabeth D. Hearing
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
39.13 | 298.15 | Shehatta, 1993 | |
37.31 | 245.7 | Crowe and Smyth, 1950 | T = 117 to 246 K. Value is unsmoothed experimental datum. |
38.00 | 298. | Kurbatov, 1948 | T = 16 to 160°C, mean Cp three temperatures. |
Phase change data
Go To: Top, Condensed phase thermochemistry data, Henry's Law data, 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 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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 430. ± 70. | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 238.95 | K | N/A | Timmermans, 1952 | Uncertainty assigned by TRC = 0.6 K; TRC |
Tfus | 237.0 | K | N/A | Timmermans, 1922 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tfus | 238.85 | K | N/A | Timmermans, 1921 | Uncertainty assigned by TRC = 0.5 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 238.6 | K | N/A | Crowe and Smyth, 1950, 2 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 11.34 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 11.4 | kcal/mol | GC | Carson, Laye, et al., 1994 | AC |
ΔvapH° | 11.34 ± 0.024 | kcal/mol | C | Wadso, 1968 | ALS |
ΔvapH° | 10.8 | kcal/mol | N/A | Stull, 1947 | Based on data from 283. to 440. K.; AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
11.446 | 439.4 | N/A | Svoboda, Kubes, et al., 1992 | DH |
11.3 ± 0.02 | 308. | C | Svoboda, Kubes, et al., 1992 | AC |
11.2 ± 0.02 | 315. | C | Svoboda, Kubes, et al., 1992 | AC |
11.0 ± 0.02 | 323. | C | Svoboda, Kubes, et al., 1992 | AC |
10.9 ± 0.02 | 330. | C | Svoboda, Kubes, et al., 1992 | AC |
10.7 ± 0.02 | 338. | C | Svoboda, Kubes, et al., 1992 | AC |
11.1 | 322. | A | Stephenson and Malanowski, 1987 | Based on data from 307. to 437. K.; AC |
11.4 | 366. | A | Stephenson and Malanowski, 1987 | Based on data from 351. to 487. K. See also Dykyj, 1970.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
282.9 to 440.7 | 4.42794 | 1776.679 | -39.691 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
3.499 | 238.6 | Domalski and Hearing, 1996 | AC |
3.4990 | 238.6 | Crowe and Smyth, 1950 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
14.7 | 238.6 | Crowe and Smyth, 1950 | DH |
Henry's Law data
Go To: Top, Condensed phase thermochemistry data, Phase change data, 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
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)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference |
---|---|---|---|
1.1 | V | N/A |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law 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 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
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
Download spectrum in JCAMP-DX format.
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)
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
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
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), 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
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, Condensed phase thermochemistry data, Phase change data, Henry's Law 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.
Shehatta, 1993
Shehatta, I.,
Heat capacity at constant pressure of some halogen compounds,
Thermochim. Acta, 1993, 213, 1-10. [all data]
Crowe and Smyth, 1950
Crowe, R.W.; Smyth, C.P.,
Heat capacities, dielectric constants and molecular rotational freedom in solid trichloroethanes and disubstituted propanes,
J. Am. Chem. Soc., 1950, 72, 4009-4015. [all data]
Kurbatov, 1948
Kurbatov, V.Ya.,
Heat capacity of liquids. 2. Heat capacity and the temperature dependence of heat capacity from halogen derivatives of acylic hydrocarbons,
Zh. Obshch. Kim., 1948, 18, 372-389. [all data]
Timmermans, 1952
Timmermans, J.,
Freezing points of organic compounds. VVI New determinations.,
Bull. Soc. Chim. Belg., 1952, 61, 393. [all data]
Timmermans, 1922
Timmermans, J.,
Investigation of the Freezing Point of Organic Substances VII,
Bull. Soc. Chim. Belg., 1922, 31, 389. [all data]
Timmermans, 1921
Timmermans, J.,
The Freezing Points of Organic Substances IV. New Exp. Determinations,
Bull. Soc. Chim. Belg., 1921, 30, 62. [all data]
Crowe and Smyth, 1950, 2
Crowe, R.W.; Smyth, C.P.,
Heat capacities, dielectric constants and molecular rotational freedom in solid trichloroethanes and disubstituted propanes,
J. Am. Chem. Soc., 1950, 72, 4009. [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]
Carson, Laye, et al., 1994
Carson, A.S.; Laye, P.G.; Pedley, J.B.; Welsby, A.M.; Chickos, J.S.; Hosseini, S.,
The enthalpies of formation of iodoethane, 1,2-diiodoethane, 1,3-diiodopropane, and 1,4-diiodobutane,
J. Chem. Thermodyn., 1994, 26, 1103-1109. [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]
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]
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]
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]
Dykyj, 1970
Dykyj, J.,
Petrochemica, 1970, 10, 2, 51. [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]
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, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.