Hexane, 2,2,4-trimethyl-
- Formula: C9H20
- Molecular weight: 128.2551
- IUPAC Standard InChIKey: AFTPEBDOGXRMNQ-UHFFFAOYSA-N
- CAS Registry Number: 16747-26-5
- 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: 2,2,4-Trimethylhexane
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Subscription Links, 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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -282.8 ± 1.0 | kJ/mol | Ccr | Good, 1969 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -6117.05 ± 0.84 | kJ/mol | Ccr | Good, 1969 | Corresponding ΔfHºliquid = -282.8 kJ/mol (simple calculation by NIST; no Washburn corrections) |
Phase change 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:
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 | 399.6 ± 0.4 | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 153.15 | K | N/A | Streiff, Zimmerman, et al., 1948 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tfus | 149.75 | K | N/A | Howard, Mears, et al., 1947 | Uncertainty assigned by TRC = 0.2 K; TRC |
Tfus | 149.77 | K | N/A | Brooks, 1943 | Uncertainty assigned by TRC = 1.5 K; TRC |
Tfus | 143.62 | K | N/A | Brooks, Cleaton, et al., 1937 | Uncertainty assigned by TRC = 0.6 K; identification somewhat uncertain; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 40.7 | kJ/mol | N/A | Reid, 1972 | AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
39.5 | 303. | A | Stephenson and Malanowski, 1987 | Based on data from 288. to 410. K.; AC |
41.0 | 278. | A | Stephenson and Malanowski, 1987 | Based on data from 238. to 393. K.; AC |
40.5 | 288. | IP | Osborn and Douslin, 1974 | Based on data from 238. to 303. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
238. to 303. | 4.31484 | 1528.134 | -42.976 | Osborn and Douslin, 1974 | Coefficents calculated by NIST from author's data. |
Henry's Law 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 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. |
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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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, IR Spectrum, Gas Chromatography, NIST Subscription Links, 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
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-4572 |
NIST MS number | 233018 |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), NIST Subscription Links, 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. | 777. | Heinzen, Soares, et al., 1999 | |
Capillary | Squalane | 25. | 786. | Hilal, Carreira, et al., 1994 | |
Capillary | Squalane | 50. | 789.2 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | Squalane | 70. | 792. | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | DB-1 | 60. | 792.8 | Lubeck and Sutton, 1983 | Column length: 60. m; Column diameter: 0.264 mm |
Capillary | DB-1 | 60. | 792.8 | Lubeck and Sutton, 1983 | 60. m/0.259 mm/1. μm |
Capillary | OV-101 | 50. | 791. | Johansen and Ettre, 1982 | 100. m/0.27 mm/0.20 μm |
Capillary | OV-101 | 50. | 791. | Johansen and Ettre, 1982 | 55. m/0.27 mm/0.9 μm |
Capillary | SF-96 | 50. | 791. | Johansen and Ettre, 1982 | 91.4 m/0.31 mm/0.20 μm |
Capillary | Squalane | 86. | 794.2 | Nabivach and Kirilenko, 1979 | N2; Column length: 50. m |
Capillary | Squalane | 86. | 794.3 | Nabivach and Kirilenko, 1979 | N2; Column length: 50. m |
Capillary | Squalane | 60. | 790. | Chretien and Dubois, 1976 | |
Capillary | Squalane | 60. | 790.7 | Chretien and Dubois, 1976 | |
Capillary | Vacuum Grease Oil (VM-4) | 95. | 788.8 | Sultanov and Arustamova, 1975 | N2; Column length: 150. m; Column diameter: 0.25 mm |
Packed | SE-30 | 110. | 793. | Mitra, Mohan, et al., 1974 | N2, Chrom W; Column length: 6.1 m |
Packed | SE-30 | 120. | 800. | Mitra, Mohan, et al., 1974 | N2, Chrom W; Column length: 6.1 m |
Packed | SE-30 | 130. | 800. | Mitra, Mohan, et al., 1974 | N2, Chrom W; Column length: 6.1 m |
Packed | SE-30 | 140. | 800. | Mitra, Mohan, et al., 1974 | N2, Chrom W; Column length: 6.1 m |
Capillary | Squalane | 100. | 792. | Mitra, Mohan, et al., 1974, 2 | H2; Column length: 50. m; Column diameter: 0.2 mm |
Capillary | Squalane | 50. | 789. | Rijks and Cramers, 1974 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 792. | Rijks and Cramers, 1974 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Vacuum Grease Oil (VM-4) | 35. | 783. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 45. | 785. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 50. | 786. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 58. | 787. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 68. | 789. | Sidorov, Petrova, et al., 1972 | |
Packed | SE-30 | 80. | 794. | Mitra and Saha, 1970 | N2 |
Capillary | Squalane | 60. | 791. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
Packed | Squalane | 30. | 786.5 | Tourres, 1967 | H2; Column length: 10. m |
Packed | Squalane | 50. | 789. | Tourres, 1967 | H2; Column length: 10. m |
Capillary | Squalane | 30. | 787. | Tourres, 1967, 2 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 50. | 790. | Tourres, 1967, 2 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 792. | Tourres, 1967, 2 | 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 | 777. | Ramarathnam, Rubin, et al., 1993 | He, 30. C @ 2. min, 10. K/min, 280. C @ 3. min; Column length: 30. m; Column diameter: 0.13 mm |
Capillary | OV-101 | 789. | 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 | 786. | 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 | 790.8 | 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 | 790. | 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 | Petrocol DH | 792.8 | Censullo, Jones, et al., 2003 | 50. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min |
Capillary | OV-101 | 791.6 | 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 | 789.61 | 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 | 790. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | OV-101 | 789. | 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 | 792. | Wu and Lu, 1984 | Program: not specified |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Methyl Silicone | 50. | 789. | N/A | N2; Column length: 74.6 m; Column diameter: 0.28 mm |
Capillary | OV-101 | 50. | 791. | Wu and Lu, 1984, 2 | |
Capillary | OV-101 | 70. | 793. | Wu and Lu, 1984, 2 | |
Capillary | Squalane | 86. | 791. | Vigdergauz and Martynov, 1971 | He; Column length: 150. m; Column diameter: 0.35 mm |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 795. | 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 | 791. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 789. | Feng and Mu, 2007 | Program: not specified |
Capillary | OV-101 | 791. | Du and Liang, 2003 | Program: not specified |
Capillary | Polydimethyl siloxane | 777. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | Polydimethyl siloxanes | 792. | Yin, Guo, et al., 2001 | Program: not specified |
Capillary | Methyl Silicone | 790. | Spieksma, 1999 | Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 789. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Good, 1969
Good, W.D.,
Enthalpies of combustion and formation of 11 isomeric nonanes,
J. Chem. Eng. Data, 1969, 14, 231-235. [all data]
Streiff, Zimmerman, et al., 1948
Streiff, A.J.; Zimmerman, J.C.; Soule, L.F.; Butt, M.T.; Sedlak, V.A.; Willingham, C.B.; Rossini, F.D.,
Purification, Purity, and Freezing Points of 30 Hydrocarbons of the API-Standard and API-NBS Series,
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Howard, Mears, et al., 1947
Howard, F.L.; Mears, T.W.; Fookson, A.; Pomerantz, P.; Brooks, D.B.,
Preparation and physical properties of several aliphatic hydrocarbons and intermediates,
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Brooks, D.B.,
, Natl. Advis. Comm. Aeronaut., Rep. Natl. Bur. Stand., Was hington, D. C., 1943. [all data]
Brooks, Cleaton, et al., 1937
Brooks, D.B.; Cleaton, R.B.; Carter, F.R.,
Paraffin Hydrocarbons Isolated from Crude Synthetic Isooctane (2,2,4-Trimethylpentane),
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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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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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Lunskii and Paizanskaya, 1988
Lunskii, M.Kh.; Paizanskaya, I.L.,
Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate,
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Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries,
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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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Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography,
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Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane,
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Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101,
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Vigdergauz, M.S.; Martynov, A.A.,
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Bramston-Cook, R.,
Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]
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Supelco, CatalogNo. 24160-U,
Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]
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Notes
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- 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 ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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