Heptane, 2,6-dimethyl-
- Formula: C9H20
- Molecular weight: 128.2551
- IUPAC Standard InChIKey: KBPCCVWUMVGXGF-UHFFFAOYSA-N
- CAS Registry Number: 1072-05-5
- 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: 2,6-Dimethylheptane
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Phase change data
Go To: Top, Henry's Law 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 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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 408. ± 2. | K | AVG | N/A | Average of 17 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 169.55 | K | N/A | Henne and Chanan, 1944 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tfus | 170.11 | K | N/A | White, Rose, et al., 1939 | Uncertainty assigned by TRC = 0.1 K; TRC |
Tfus | 169.91 | K | N/A | White, Rose, et al., 1939 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 10.3 | kcal/mol | N/A | Reid, 1972 | See also Labbauf, Greenshields, et al., 1961.; AC |
Henry's Law data
Go To: Top, Phase change 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: 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 | Comment |
---|---|---|---|---|
0.00021 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Henry's Law data, 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
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Additional Data
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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. |
---|---|
NIST MS number | 2651 |
Gas Chromatography
Go To: Top, Phase change data, Henry's Law data, 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 | Squalane | 100. | 828. | Heinzen, Soares, et al., 1999 | |
Capillary | Squalane | 25. | 827. | Hilal, Carreira, et al., 1994 | |
Capillary | Squalane | 50. | 826.4 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | Squalane | 70. | 827. | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | DB-1 | 60. | 830.3 | Lubeck and Sutton, 1983 | Column length: 60. m; Column diameter: 0.264 mm |
Capillary | DB-1 | 60. | 830.2 | Lubeck and Sutton, 1983 | 60. m/0.259 mm/1. μm |
Capillary | Squalane | 60. | 827.5 | Chretien and Dubois, 1976 | |
Capillary | Squalane | 100. | 827.7 | Lulova, Leont'eva, et al., 1976 | He; Column length: 120. m; Column diameter: 0.25 mm |
Capillary | Squalane | 100. | 827.7 | Lulova, Leont'eva, et al., 1976 | He; Column length: 120. m; Column diameter: 0.25 mm |
Capillary | Vacuum Grease Oil (VM-4) | 95. | 826.8 | Sultanov and Arustamova, 1975 | N2; Column length: 150. m; Column diameter: 0.25 mm |
Capillary | Vacuum Grease Oil (VM-4) | 35. | 823. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 45. | 823. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 50. | 823. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 58. | 824. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 68. | 824. | Sidorov, Petrova, et al., 1972 | |
Packed | Squalane | 50. | 827.2 | Takács, Szita, et al., 1971 | N2, Chromosorb W; Column length: 3. m |
Packed | SE-30 | 80. | 828. | Mitra and Saha, 1970 | N2 |
Packed | Squalane | 80. | 827. | Mitra and Saha, 1970 | N2 |
Capillary | Squalane | 60. | 828. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
Capillary | Squalane | 80. | 827. | Schomburg, 1967 | Ar; Column length: 100. m |
Capillary | Squalane | 30. | 827. | Tourres, 1967 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 50. | 827. | Tourres, 1967 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 828. | Tourres, 1967 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 828.11 | Wang, Fingas, et al., 1994 | 30. m/0.32 mm/0.25 μm, He, 50. C @ 2. min, 6. K/min; Tend: 300. C |
Capillary | OV-101 | 827. | Hayes and Pitzer, 1982 | 110. m/0.25 mm/0.20 μm, He, 1. K/min; Tstart: 35. C; Tend: 200. C |
Capillary | Apiezon L | 822. | Louis, 1971 | N2, 1. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH-100 | 847. | Haagen-Smit Laboratory, 1997 | He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min) |
Capillary | Squalane | 828. | Korol and Lysyuk, 1980 | Program: not specified |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 830.1 | Yin, Liu, et al., 2001 | N2, 1. K/min; Column length: 80. m; Column diameter: 0.22 mm; Tstart: 30. C; Tend: 130. C |
Capillary | Petrocol DH | 828.49 | Subramaniam, Bochniak, et al., 1994 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | Petrocol DH | 830.26 | Subramaniam, Bochniak, et al., 1994 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | Cross-Linked Methylsilicone | 830. | Khorasheh, Gray, et al., 1989 | 5. K/min; Tstart: 40. C; Tend: 300. C |
Capillary | OV-101 | 827. | Hayes and Pitzer, 1981 | 108. m/0.25 mm/0.2 μm, 1. K/min; Tstart: 35. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 830. | Wu and Lu, 1984 | Program: not specified |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-101 | 50. | 830. | Wu and Lu, 1984, 2 | |
Capillary | OV-101 | 70. | 830. | Wu and Lu, 1984, 2 | |
Capillary | Squalane | 70. | 827. | Schomburg, 1966 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 831. | Bramston-Cook, 2013 | 60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min |
Capillary | Petrocol DH | 831. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Capillary | Petrocol DH | 849. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Capillary | PONA | 831. | Zhang, Ding, et al., 2009 | 50. m/0.20 mm/0.50 μm, Nitrogen, 35. C @ 15. min, 2. K/min, 200. C @ 10. min |
Capillary | OV-1 | 828. | Orav, Kailas, et al., 1999 | 2. K/min; Tstart: 50. C; Tend: 160. C |
Capillary | OV-101 | 826. | Orav, Kailas, et al., 1999, 2 | 50. m/0.20 mm/0.50 μm, Helium, 30. C @ 6. min, 1. K/min; Tend: 100. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 827. | Du and Liang, 2003 | Program: not specified |
Capillary | Polydimethyl siloxane | 828. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | Polydimethyl siloxanes | 830. | Yin, Guo, et al., 2001 | Program: not specified |
Capillary | Squalane | 824. | Petrov, 1984 | Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 827. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-Innowax | 834. | Ferretti, Maggi, et al., 2005 | 30. m/0.25 mm/0.17 μm, He, 60. C @ 3. min, 4. K/min, 210. C @ 15. min |
References
Go To: Top, Phase change data, Henry's Law data, 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.
Henne and Chanan, 1944
Henne, A.L.; Chanan, H.H.,
Diolefins from Allylic Chlorides II.,
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White, Rose, et al., 1939
White, J.D.; Rose, F.W.; Calingaert, G.; Soroos, H.,
2,6-dimethylheptane: its synthesis, properties, and comparison with an isononane from petroleum,
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Reid, 1972
Reid, Robert C.,
Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00,
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Labbauf, Greenshields, et al., 1961
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Heats of formation, combustion, and vaporization of the 35 nonanes and 75 decanes,
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Heinzen, V.E.F.; Soares, M.F.; Yunes, R.A.,
Semi-empirical topological method for the prediction of the chromatographic retention of cis- and trans-alkene isomers and alkanes,
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Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure,
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Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries,
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Chretien and Dubois, 1976
Chretien, J.R.; Dubois, J.-E.,
New Perspectives in the Prediction of Kovats Indices,
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Lulova, N.I.; Leont'eva, S.A.; Timofeeva, A.N.,
Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines
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Sultanov, N.T.; Arustamova, L.G.,
Determination of the boiling points of C10 isoalkanes in an n-decane isomerizate from gas chromatographic retention indices,
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Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography
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Contribution to the theory of the retention index system. III. Retention index and molecular structure. Calculation of retention indices of paraffin hydrocarbons on the basis of their molecular structure,
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Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods,
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Matukuma, A.,
Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data,
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Struktur und Retentionsverhalten von Offenkettigen und Cyclischen Kohlenwasserstoffen und Deren Einfacher Substitutionsprodukte,
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Structure moléculaire et rétention en chromatographie en phase gazeuse. Influence de la température sur l'indice de rétention d'alcanes isomères,
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Hayes, P.C., Jr.; Pitzer, E.W.,
Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices,
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A New Thermodynamic Method for Calculating the Retention Indices of Isoalkanes on Squalane,
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Waggott, A.; Davies, I.W.,
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Notes
Go To: Top, Phase change data, Henry's Law data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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