Undecane, 5-methyl-

Formula: C₁₂H₂₆
Molecular weight: 170.3348
IUPAC Standard InChI: InChI=1S/C12H26/c1-4-6-8-9-11-12(3)10-7-5-2/h12H,4-11H2,1-3H3
IUPAC Standard InChIKey: QULNVKABFWNUCW-UHFFFAOYSA-N
CAS Registry Number: 1632-70-8
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: 5-Methylundecane; Methylundecane
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- Mass spectrum (electron ionization)
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Phase change data

Go To: Top, Gas Chromatography, References, Notes

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity	Value	Units	Method	Reference	Comment
T_fus	205.4	K	N/A	Petrov, Sergienko, et al., 1959	Uncertainty assigned by TRC = 2. K; TRC

Enthalpy of vaporization

Δ_vapH (kcal/mol)	Temperature (K)	Method	Reference	Comment
12.0	372.	A	Stephenson and Malanowski, 1987	Based on data from 357. to 480. K.; AC

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 Chromatography

Go To: Top, Phase change data, References, Notes

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
Capillary	OV-1	60.	1159.	Nijs and Jacobs, 1981	He; Column length: 150. m; Column diameter: 0.50 mm
Packed	SE-30	120.	1152.	Mitra, Mohan, et al., 1974	N2, Chrom W; Column length: 6.1 m
Packed	SE-30	130.	1152.	Mitra, Mohan, et al., 1974	N2, Chrom W; Column length: 6.1 m
Capillary	SE-30	130.	1158.	Mitra, Mohan, et al., 1974, 2	H2; Column length: 6.1 m; Column diameter: 3.18 mm
Capillary	SE-30	140.	1158.	Mitra, Mohan, et al., 1974, 2	H2; Column length: 6.1 m; Column diameter: 3.18 mm
Capillary	SE-30	150.	1156.	Mitra, Mohan, et al., 1974, 2	H2; Column length: 6.1 m; Column diameter: 3.18 mm
Capillary	SE-30	160.	1157.	Mitra, Mohan, et al., 1974, 2	H2; Column length: 6.1 m; Column diameter: 3.18 mm
Capillary	SE-30	170.	1158.	Mitra, Mohan, et al., 1974, 2	H2; Column length: 6.1 m; Column diameter: 3.18 mm
Capillary	Squalane	100.	1155.	Mitra, Mohan, et al., 1974, 2	H2; Column length: 50. m; Column diameter: 0.2 mm
Capillary	Apiezon L	100.	1152.	Rappoport and Gäumann, 1973
Capillary	Squalane	100.	1153.6	Schomburg and Dielmann, 1973	Column length: 100. m; Column diameter: 0.25 mm
Capillary	DC-200	100.	1154.	Schomburg and Henneberg, 1968	He; Column length: 100. m; Column diameter: 0.25 mm
Packed	SE-30	70.	1156.	Widmer, 1967	Diatoport S; Column length: 7.9 m

Kovats' RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	SE-54	1156.	Rembold, Wallner, et al., 1989	30. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; T_end: 250. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1159.	Kallio, Jussila, et al., 2006	20. m/0.25 mm/0.25 μm, 60. C @ 4. min, 5. K/min, 240. C @ 15. min
Capillary	Cross-Linked Methylsilicone	1156.	Khorasheh, Gray, et al., 1989	5. K/min; T_start: 40. C; T_end: 300. C
Capillary	Ultra-1	1157.14	Haynes and Pitzer, 1985	50. m/0.22 mm/0.33 μm, He, 1. K/min; T_start: -30. C; T_end: 240. C
Capillary	Ultra-1	1157.29	Haynes and Pitzer, 1985	50. m/0.22 mm/0.33 μm, He, 2. K/min; T_start: -30. C; T_end: 240. C
Capillary	Ultra-1	1157.24	Haynes and Pitzer, 1985	50. m/0.22 mm/0.33 μm, He, 3. K/min; T_start: -30. C; T_end: 240. C
Capillary	Ultra-2	1156.30	Haynes and Pitzer, 1985	50. m/0.22 mm/0.33 μm, He, 1. K/min; T_start: -30. C; T_end: 240. C
Capillary	Ultra-2	1156.62	Haynes and Pitzer, 1985	50. m/0.22 mm/0.33 μm, He, 2. K/min; T_start: -30. C; T_end: 240. C
Capillary	Ultra-2	1156.52	Haynes and Pitzer, 1985	50. m/0.22 mm/0.33 μm, He, 3. K/min; T_start: -30. C; T_end: 240. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	BPX-5	1155.	Cardeal, da Silva, et al., 2006	30. m/0.25 mm/0.25 μm; Program: 35C(5min) => 3C/min => 210C => 40C/min => 240C (4min)
Capillary	DB-5	1154.	Zaikin and Borisov, 2002	He; Column length: 30. m; Column diameter: 0.25 mm; Program: 30C => 5K/min=120C => 10C/min => 270C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	1156.	Kotowska, Zalikowski, et al., 2012	30. m/0.25 mm/0.25 μm, Helium, 35. C @ 5. min, 3. K/min, 300. C @ 15. min
Capillary	OV-1	1157.4	Krkosova, Kubinec, et al., 2007	100. m/0.32 mm/0.25 μm, Helium, 5. K/min, 310. C @ 5. min; T_start: 30. C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	1156.	Kotowska, Zalikowski, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-5 MS	1193.	Luo and Agnew, 2001	30. m/0.25 mm/1.0 μm, Helium; Program: not specified
Capillary	Squalane	1155.	Petrov, 1984	Program: not specified
Capillary	Apiezon L	1151.	Shlyakhov, 1984	Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-FFAP	1157.	Toontom, Meenune, et al., 2012	25. m/0.32 mm/0.50 μm, Helium; Program: 45 0C (2 min) 3 0C/min -> 130 0C (1 min) 20 0C/min -> 220 0C (3 min) 20 0C/min -> 230 0C (3 min)

References

Go To: Top, Phase change data, Gas Chromatography, Notes

Petrov, Sergienko, et al., 1959
Petrov, A.A.; Sergienko, S.R.; Nechitailo, N.A.; Tsedilina, A.L., Izv. Akad. Nauk SSSR, 1959, 1959, 1091-7. [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]

Nijs and Jacobs, 1981
Nijs, H.H.; Jacobs, P.A., On-Line Single Run Analysis of Effluents from a Fischer-Tropsch Reactor, J. Chromatogr. Sci., 1981, 19, 1, 40-45, https://doi.org/10.1093/chromsci/19.1.40 . [all data]

Mitra, Mohan, et al., 1974
Mitra, G.D.; Mohan, G.; Sinha, A., Advances in the utilization of the retention index system for characterizing hydrocarbons in complex mixtures by gas chromatography, J. Chromatogr., 1974, 99, 215-230, https://doi.org/10.1016/S0021-9673(00)90857-4 . [all data]

Mitra, Mohan, et al., 1974, 2
Mitra, G.D.; Mohan, G.; Sinha, A., Gas chromatographic analysis of complex hydrocarbon mixtures, J. Chromatogr. A, 1974, 91, 633-648, https://doi.org/10.1016/S0021-9673(01)97944-0 . [all data]

Rappoport and Gäumann, 1973
Rappoport, S.; Gäumann, T., 114. L'indice de rétention des alcanes isomères en chromatographie en phase gazeuse, Helv. Chim. Acta, 1973, 56, 3, 1145-1158, https://doi.org/10.1002/hlca.19730560338 . [all data]

Schomburg and Dielmann, 1973
Schomburg, G.; Dielmann, G., Identification by means of retention parameters, J. Chromatogr. Sci., 1973, 11, 3, 151-159, https://doi.org/10.1093/chromsci/11.3.151 . [all data]

Schomburg and Henneberg, 1968
Schomburg, G.; Henneberg, D., Analyse von i-Paraffingemischen aus ?methylene insertion?-bzw. ?methylene-d₂ insertion?-Reaktionen mit einer Kombination Capillar-Gas-Chromatographie/Massenspectrometrie, Anal. Chem., 1968, 236, 1, 279-294, https://doi.org/10.1007/BF00503281 . [all data]

Widmer, 1967
Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., 1967, 5, 10, 506-510, https://doi.org/10.1093/chromsci/5.10.506 . [all data]

Rembold, Wallner, et al., 1989
Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 1989, 37, 3, 659-662, https://doi.org/10.1021/jf00087a018 . [all data]

Kallio, Jussila, et al., 2006
Kallio, M.; Jussila, M.; Rissanen, T.; Anttila, P.; Hartonen, K.; Reissell, A.; Vreuls, R.; Adahchour, M.; Hyotylainen, T., Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry in the identification of organic compounds in atmospheric aerosols from coniferous forest, J. Chromatogr. A, 2006, 1125, 2, 234-243, https://doi.org/10.1016/j.chroma.2006.05.050 . [all data]

Khorasheh, Gray, et al., 1989
Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kováts retention index of C₉-C₂₆ monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 1989, 481, 1-16, https://doi.org/10.1016/S0021-9673(01)96747-0 . [all data]

Haynes and Pitzer, 1985
Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1985, 8, 5, 230-242, https://doi.org/10.1002/jhrc.1240080504 . [all data]

Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 2006, 20, 19, 2823-2836, https://doi.org/10.1002/rcm.2665 . [all data]

Zaikin and Borisov, 2002
Zaikin, V.G.; Borisov, R.S., Chromatographic-mass spectrometric analysis of Fishcer-Tropsch synthesis products, J. Anal. Chem. USSR (Engl. Transl.), 2002, 57, 6, 544-551. [all data]

Kotowska, Zalikowski, et al., 2012
Kotowska, U.; Zalikowski, M.; Isidorov, V.A., HS-SPME/GC-MS analysis of volatile and semi-volatile organic compounds emitted from municipal sewage sludge, Environ. Monit. Asses., 2012, 184, 5, 2893-2907, https://doi.org/10.1007/s10661-011-2158-8 . [all data]

Krkosova, Kubinec, et al., 2007
Krkosova, Z.; Kubinec, R.; Addova, G.; Jurdakova, H.; Blasko, J.; Ostrovsky, I.; Sojak, L., Gas chromatographic - mass spectrometric characterization of monomethylalkanes from fuel diesel, Petroleum Coal, 2007, 49, 3, 51-62. [all data]

Luo and Agnew, 2001
Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 2001, 22, 9, 1091-1103, https://doi.org/10.1080/09593332208618220 . [all data]

Petrov, 1984
Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263. [all data]

Shlyakhov, 1984
Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221. [all data]

Toontom, Meenune, et al., 2012
Toontom, N.; Meenune, M.; Posri, W.; Lertsiri, S., Effect of drying method on physical and chemical quality, hotness and volatile flavour characteristics of dried chili, Int. Food Res. J., 2012, 19, 3, 1023-1031. [all data]

Notes

Go To: Top, Phase change data, Gas Chromatography, References

Symbols used in this document:

T_fus Fusion (melting) point

Δ_vapH Enthalpy of vaporization
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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