Hexane, 3-ethyl-4-methyl-
- Formula: C9H20
- Molecular weight: 128.2551
- IUPAC Standard InChIKey: OKCRKWVABWILDR-UHFFFAOYSA-N
- CAS Registry Number: 3074-77-9
- 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. - Species with the same structure:
- Other names: 3-Ethyl-4-methylhexane; 4-Ethyl-3-methylhexane; 3-Methyl-4-ethylhexane; Hexane, 4-ethyl-3-methyl
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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 by: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 413.55 | K | N/A | Fenske, Braun, et al., 1947 | Uncertainty assigned by TRC = 0.5 K |
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 |
---|---|---|---|---|
0.00018 | 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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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 | NIST Mass Spectrometry Data Center |
State | gas |
Instrument | HP-GC/MS/IRD |
Mass spectrum (electron ionization)
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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
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. |
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Origin | NIST Mass Spectrometry Data Center, 1990. |
NIST MS number | 118872 |
Gas Chromatography
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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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Squalane | 100. | 856. | Heinzen, Soares, et al., 1999 | |
Capillary | Squalane | 25. | 851. | Hilal, Carreira, et al., 1994 | |
Capillary | Squalane | 50. | 853.6 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | Squalane | 70. | 857.1 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | Squalane | 60. | 855.6 | Chretien and Dubois, 1976 | |
Capillary | Squalane | 60. | 856. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 856.3 | Yin, Liu, et al., 2001 | N2, 1. K/min; Column length: 80. m; Column diameter: 0.22 mm; Tstart: 30. C; Tend: 130. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 856. | 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. | 856. | Wu and Lu, 1984, 2 | |
Capillary | OV-101 | 70. | 860. | Wu and Lu, 1984, 2 |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 856. | Du and Liang, 2003 | Program: not specified |
Capillary | Polydimethyl siloxane | 856. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | Polydimethyl siloxanes | 856. | Yin, Guo, et al., 2001 | Program: not specified |
References
Go To: Top, 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.
Fenske, Braun, et al., 1947
Fenske, M.R.; Braun, W.G.; Wiegand, R.V.; Quiggle, D.; McCormick, R.H.; Rank, D.H.,
Raman Spectra of Hydrocarbons,
Anal. Chem., 1947, 19, 700. [all data]
Heinzen, Soares, et al., 1999
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,
J. Chromatogr. A, 1999, 849, 2, 495-506, https://doi.org/10.1016/S0021-9673(99)00530-0
. [all data]
Hilal, Carreira, et al., 1994
Hilal, S.H.; Carreira, L.A.; Karickhoff, S.W.; Melton, C.M.,
Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure,
J. Chromatogr. A, 1994, 662, 2, 269-280, https://doi.org/10.1016/0021-9673(94)80515-6
. [all data]
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,
Zh. Anal. Khim., 1988, 43, 127-135. [all data]
Chretien and Dubois, 1976
Chretien, J.R.; Dubois, J.-E.,
New Perspectives in the Prediction of Kovats Indices,
J. Chromatogr., 1976, 126, 171-189, https://doi.org/10.1016/S0021-9673(01)84071-1
. [all data]
Matukuma, 1969
Matukuma, A.,
Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data,
Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 1969, 7, 55-75. [all data]
Yin, Liu, et al., 2001
Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M.,
Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography,
J. Sep. Sci., 2001, 24, 3, 213-220, https://doi.org/10.1002/1615-9314(20010301)24:3<213::AID-JSSC213>3.0.CO;2-4
. [all data]
Wu and Lu, 1984
Wu, J.; Lu, W.,
Hydrocarbon analysis by open-tubular column chromatography with programmed temperature for straight run gasoline,
Anal. Chem., 1984, 12, 7, 572-578. [all data]
Wu and Lu, 1984, 2
Wu, J.; Lu, W.,
Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101,
Chin. J. Chromatogr., 1984, 1, 1, 11-17. [all data]
Du and Liang, 2003
Du, Y.; Liang, Y.,
Data mining for seeking accurate quantitative relationship between molecular structure and GC retention indices of alkanes by projection pursuit,
Comput. Biol. Chem., 2003, 27, 3, 339-353, https://doi.org/10.1016/S1476-9271(02)00081-6
. [all data]
Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F.,
Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies,
Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]
Yin, Guo, et al., 2001
Yin, C.; Guo, W.; Lin, T.; Liu, S.; Fu, R.; Pan, Z.; Wang, L.,
Application of wavelet neural network to the prediction of gas chromatographic retention indices of alkanes,
J. Chinese Chem. Soc., 2001, 48, 739-749. [all data]
Notes
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- Symbols used in this document:
Tboil Boiling point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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