Dodecane, 1-bromo-

Formula: C₁₂H₂₅Br
Molecular weight: 249.231
IUPAC Standard InChI: InChI=1S/C12H25Br/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3
IUPAC Standard InChIKey: PBLNBZIONSLZBU-UHFFFAOYSA-N
CAS Registry Number: 143-15-7
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: n-Dodecyl bromide; Dodecyl bromide; Lauryl bromide; 1-Bromododecane
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Other data available:
- IR Spectrum
- Mass spectrum (electron ionization)
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Gas phase thermochemistry data

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

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-269.9 ± 2.6	kJ/mol	Ccr	Stridh, 1976

Condensed phase thermochemistry data

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

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_liquid	-344.7 ± 2.6	kJ/mol	Ccr	Stridh, 1976
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-7950.3 ± 2.0	kJ/mol	Ccr	Stridh, 1976

Phase change data

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Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity	Value	Units	Method	Reference	Comment
T_boil	549.2	K	N/A	Weast and Grasselli, 1989	BS
Quantity	Value	Units	Method	Reference	Comment
Δ_vapH°	74.77	kJ/mol	N/A	Majer and Svoboda, 1985
Δ_vapH°	74.77 ± 0.38	kJ/mol	C	Mansson, Sellers, et al., 1977	ALS
Δ_vapH°	74.77 ± 0.38	kJ/mol	V	Stridh, 1976	ALS
Δ_vapH°	74.8 ± 0.4	kJ/mol	C	Stridh, 1976	See also Månsson, Sellers, et al., 1977.; AC

Reduced pressure boiling point

T_boil (K)	Pressure (bar)	Reference	Comment
407.7	0.008	Aldrich Chemical Company Inc., 1990	BS
472.6 to 474.	0.133	Buckingham and Donaghy, 1982	BS
365. to 366.	0.0003	Buckingham and Donaghy, 1982	BS

Enthalpy of vaporization

Δ_vapH (kJ/mol)	Temperature (K)	Method	Reference	Comment
62.2	426.	A,E	Stephenson and Malanowski, 1987	Based on data from 411. to 610. K. See also Li and Rossini, 1961 and Dykyj and Vanko, 1970.; AC

Gas Chromatography

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

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	1552.	Peng, 2000	15. m/0.53 mm/1. μm, He; Program: 40C(3min) => 8C/min => 200(1min) => 5C/min => 300C(25min)

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1800.	Peng, 2000	15. m/0.53 mm/1. μm, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min
Capillary	HP-Wax	1793.	Peng, 2000	15. m/0.53 mm/1. μm, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min

Normal alkane RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Apiezon L	130.	1549.	Arruda, Junkes, et al., 2008

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1818.	Peng, Yang, et al., 1991	Program: not specified

References

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Stridh, 1976
Stridh, G., Enthalpies of formation of 1-bromododecane and 1-bromohexadecane and the CH₂-increment in the 1-bromoalkane series, J. Chem. Thermodyn., 1976, 8, 901-906. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [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]

Mansson, Sellers, et al., 1977
Mansson, M.; Sellers, P.; Stridh, G.; Sunner, S., Enthalpies of vaporization of some 1-substituted n-alkanes, J. Chem. Thermodyn., 1977, 9, 91. [all data]

Månsson, Sellers, et al., 1977
Månsson, M.; Sellers, P.; Stridh, G.; Sunner, S., Enthalpies of vaporization of some 1-substituted n-alkanes, The Journal of Chemical Thermodynamics, 1977, 9, 1, 91-97, https://doi.org/10.1016/0021-9614(77)90202-6 . [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [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]

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]

Li and Rossini, 1961
Li, J.C.M.; Rossini, F.D., Vapor Pressures and Boiling Points of the l-Fluoroalkanes, l-Chloroalkanes, l-Bromoalkanes, and l-Iodoalkanes, C ₁ to C ₂₀ ., J. Chem. Eng. Data, 1961, 6, 2, 268-270, https://doi.org/10.1021/je60010a025 . [all data]

Dykyj and Vanko, 1970
Dykyj, J.; Vanko, A., Petrochemica, 1970, 10, 1, 3. [all data]

Peng, 2000
Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 2000, 903, 1-2, 117-143, https://doi.org/10.1016/S0021-9673(00)00901-8 . [all data]

Arruda, Junkes, et al., 2008
Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 2008, 22, 3-4, 186-194, https://doi.org/10.1002/cem.1121 . [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [all data]

Notes

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Symbols used in this document:

T_boil	Boiling point
Δ_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_liquid	Enthalpy of formation of liquid at standard conditions
Δ_vapH	Enthalpy of vaporization
Δ_vapH°	Enthalpy of vaporization at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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