Hexane, 3-ethyl-
- Formula: C8H18
- Molecular weight: 114.2285
- IUPAC Standard InChI: InChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3
- IUPAC Standard InChIKey: SFRKSDZMZHIISH-UHFFFAOYSA-N
- CAS Registry Number: 619-99-8
- 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: 3-Ethylhexane
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Gas phase thermochemistry data
Go To: Top, IR Spectrum, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -50.40 ± 0.28 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 33.951 | 200. | Scott D.W., 1974 | Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, 2, Scott D.W., 1974]. This approach gives a good agreement with experimental data available for alkanes. However, large uncertainties could be expected at high temperatures.; GT |
| 42.290 | 273.15 | ||
| 45.32 ± 0.26 | 298.15 | ||
| 45.550 | 300. | ||
| 57.830 | 400. | ||
| 68.960 | 500. | ||
| 78.499 | 600. | ||
| 86.501 | 700. | ||
| 93.401 | 800. | ||
| 99.199 | 900. | ||
| 104.20 | 1000. | ||
| 108.50 | 1100. | ||
| 112.20 | 1200. | ||
| 116.00 | 1300. | ||
| 119.00 | 1400. | ||
| 121.00 | 1500. |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 57.701 | 397.1 | Barrow G.M., 1951 | GT |
| 64.500 | 462.7 | ||
| 71.401 | 522.7 |
IR Spectrum
Go To: Top, Gas phase thermochemistry 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: 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 | NIST Mass Spectrometry Data Center |
| State | gas |
| Instrument | HP-GC/MS/IRD |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, IR Spectrum, 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
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. |
|---|---|
| NIST MS number | 1748 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, IR Spectrum, 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 |
|---|---|---|---|---|---|
| Packed | Squalane | 78.5 | 775.7 | Zhang and Lu, 1996 | |
| Capillary | Squalane | 25. | 771. | Hilal, Carreira, et al., 1994 | |
| Capillary | OV-1 | 60. | 775. | Engewald, Maurer, et al., 1989 | |
| Capillary | OV-101 | 40. | 773. | Laub and Purnell, 1988 | |
| Capillary | OV-101 | 60. | 774. | Laub and Purnell, 1988 | |
| Capillary | OV-101 | 80. | 775. | Laub and Purnell, 1988 | |
| Capillary | Squalane | 50. | 772. | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
| Capillary | Squalane | 70. | 772.8 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
| Capillary | OV-101 | 30. | 772. | Chien, Furio, et al., 1983 | |
| Capillary | OV-101 | 40. | 773. | Chien, Furio, et al., 1983 | |
| Capillary | OV-101 | 50. | 773. | Chien, Furio, et al., 1983 | |
| Capillary | OV-101 | 60. | 774. | Chien, Furio, et al., 1983 | |
| Capillary | OV-101 | 70. | 775. | Chien, Furio, et al., 1983 | |
| Capillary | OV-101 | 80. | 775. | Chien, Furio, et al., 1983 | |
| Capillary | DB-1 | 60. | 775.3 | Lubeck and Sutton, 1983 | Column length: 60. m; Column diameter: 0.264 mm |
| Capillary | DB-1 | 60. | 775.3 | Lubeck and Sutton, 1983 | 60. m/0.259 mm/1. μm |
| Packed | Triacontane | 80. | 773. | Castello and D'Amato, 1979 | He, Chromosorb W AW (60-80 mesh); Column length: 3. m |
| Packed | Squalane | 80. | 774. | Castello and D'Amato, 1979 | He, Chromosorb W AW (60-80 mesh); Column length: 3. m |
| Capillary | Squalane | 100. | 776.9 | Lulova, Leont'eva, et al., 1976 | He; Column length: 120. m; Column diameter: 0.25 mm |
| Capillary | Apiezon L | 100. | 772. | Rappoport and Gäumann, 1973 | |
| Capillary | Vacuum Grease Oil (VM-4) | 35. | 770. | Sidorov, Petrova, et al., 1972 | |
| Capillary | Vacuum Grease Oil (VM-4) | 45. | 771. | Sidorov, Petrova, et al., 1972 | |
| Capillary | Vacuum Grease Oil (VM-4) | 50. | 771. | Sidorov, Petrova, et al., 1972 | |
| Capillary | Vacuum Grease Oil (VM-4) | 58. | 772. | Sidorov, Petrova, et al., 1972 | |
| Capillary | Vacuum Grease Oil (VM-4) | 68. | 772. | Sidorov, Petrova, et al., 1972 | |
| Capillary | Squalane | 70. | 772.2 | Dimov and Schopov, 1971 | Column length: 100. m; Column diameter: 0.25 mm |
| Packed | SE-30 | 80. | 776. | Mitra and Saha, 1970 | N2 |
| Packed | Squalane | 25. | 771. | Mitra and Saha, 1970 | N2 |
| Packed | Squalane | 80. | 775. | Mitra and Saha, 1970 | N2 |
| Capillary | Squalane | 40. | 772. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
| Packed | Squalane | 27. | 770. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 49. | 772. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 67. | 773. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 86. | 774. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 30. | 772. | Tourres, 1967 | H2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 50. | 773. | Tourres, 1967 | H2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 70. | 774. | Tourres, 1967 | H2; Column length: 100. m; Column diameter: 0.25 mm |
| Packed | SE-30 | 70. | 775. | Widmer, 1967 | Diatoport S; Column length: 7.9 m |
| Packed | Squalane | 22. | 771. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
| Packed | Squalane | 40. | 772. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
| Packed | Squalane | 55. | 773. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
| Packed | Squalane | 70. | 774. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 770. | 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 | 771. | 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 | 773.4 | 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) |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 772.9 | Xu, van Stee, et al., 2003 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | OV-101 | 775.0 | 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 | PONA | 769.7 | Martos, Saraullo, et al., 1997 | 50. m/0.2 mm/0.5 μm, 35. C @ 0.5 min, 1. K/min, 220. C @ 8. min |
| Capillary | PONA | 770.1 | Martos, Saraullo, et al., 1997 | 50. m/0.2 mm/0.5 μm, 35. C @ 0.5 min, 1. K/min, 220. C @ 8. min |
| Capillary | Petrocol DH | 771.44 | 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 | 773.69 | 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 | 772. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
| Capillary | Ultra-1 | 774.01 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 1. K/min; Tstart: -30. C; Tend: 240. C |
| Capillary | Ultra-1 | 774.57 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 2. K/min; Tstart: -30. C; Tend: 240. C |
| Capillary | Ultra-1 | 774.94 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C |
| Capillary | Ultra-2 | 773.78 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 1. K/min; Tstart: -30. C; Tend: 240. C |
| Capillary | Ultra-2 | 774.37 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 2. K/min; Tstart: -30. C; Tend: 240. C |
| Capillary | Ultra-2 | 774.75 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C |
| Capillary | OV-101 | 770. | 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 | 775. | 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. | 773. | Wu and Lu, 1984, 2 | |
| Capillary | OV-101 | 70. | 774. | Wu and Lu, 1984, 2 | |
| Capillary | Squalane | 100. | 775. | Dimov N., 1976 | |
| Capillary | Squalane | 70. | 773. | Dimov N., 1976 | |
| Capillary | Squalane | 86. | 765. | 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 | 777. | 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 | 773. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
| Capillary | PONA | 775. | 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-101 | 773. | Orav, Kailas, et al., 1999 | 50. m/0.20 mm/0.50 μm, Helium, 30. C @ 6. min, 1. K/min; Tend: 100. C |
| Packed | Apiezon L | 763. | Dahlmann, Köser, et al., 1979 | Chromosorb G-AW-DMCS, 10. K/min; Column length: 2. m; Tstart: 25. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Methyl Silicone | 774. | Chen and Feng, 2007 | Program: not specified |
| Capillary | OV-101 | 773. | Du and Liang, 2003 | Program: not specified |
| Capillary | Polydimethyl siloxanes | 775. | Yin, Guo, et al., 2001 | Program: not specified |
| Capillary | Methyl Silicone | 773. | Spieksma, 1999 | Program: not specified |
| Capillary | Squalane | 769. | Petrov, 1984 | Program: not specified |
| Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 770. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, IR Spectrum, 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.
Prosen and Rossini, 1945
Prosen, E.J.; Rossini, F.D.,
Heats of combustion and formation of the paraffin hydrocarbons at 25° C,
J. Res. NBS, 1945, 263-267. [all data]
Scott D.W., 1974
Scott D.W.,
Chemical Thermodynamic Properties of Hydrocarbons and Related Substances. Properties of the Alkane Hydrocarbons, C1 through C10 in the Ideal Gas State from 0 to 1500 K. U.S. Bureau of Mines, Bulletin 666, 1974. [all data]
Scott D.W., 1974, 2
Scott D.W.,
Correlation of the chemical thermodynamic properties of alkane hydrocarbons,
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Barrow G.M., 1951
Barrow G.M.,
Experimental vapor heat capacities and heats of vaporization of seven octanes,
J. Am. Chem. Soc., 1951, 73, 1824-1826. [all data]
Zhang and Lu, 1996
Zhang, X.; Lu, P.,
Unified equation between Kováts indices on different stationary phases for select types of compounds,
J. Chromatogr. A, 1996, 731, 1-2, 187-199, https://doi.org/10.1016/0021-9673(95)01213-3
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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,
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Engewald, Maurer, et al., 1989
Engewald, W.; Maurer, T.; Schiefke, A.,
Investigation of isomeric hydrocarbons by gas-solid chromatography on graphitized thermal carbon black,
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Laub and Purnell, 1988
Laub, R.J.; Purnell, J.H.,
Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase,
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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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Chien, Furio, et al., 1983
Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J.,
Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-101 and SP-2100 Polydimethylsiloxane Solvents,
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Lubeck, A.J.; Sutton, DL.,
Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries,
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Castello and D'Amato, 1979
Castello, G.; D'Amato, G.,
Use of Linear and Branched-Chain Paraffinic Liquid Phases as Non-Polar Reference Materials in Gas Chromatography,
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Lulova, Leont'eva, et al., 1976
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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Rappoport and Gäumann, 1973
Rappoport, S.; Gäumann, T.,
114. L'indice de rétention des alcanes isomères en chromatographie en phase gazeuse,
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Sidorov, Petrova, et al., 1972
Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P.,
Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography
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Dimov and Schopov, 1971
Dimov, N.; Schopov, D.,
Empirische korrektion der physikalisch-chemischen retentionsindexe von kohlenwasserstoffen auf squalan,
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Mitra and Saha, 1970
Mitra, G.D.; Saha, N.C.,
Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods,
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Matukuma, 1969
Matukuma, A.,
Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data,
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Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E.,
Variation of the retention index with temperature on squalane substrates,
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Tourres, 1967
Tourres, D.A.,
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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Widmer, 1967
Widmer, H.,
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Evans, 1966
Evans, M.B.,
Retention indices of solutes on squalane, dinonyl phthalate, and polyethylene glycol 400,
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Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices,
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Louis, 1971
Louis, R.,
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Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J.,
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Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography,
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Martos, P.A.; Saraullo, A.; Pawliszyn, J.,
Estimation of air/coating distribution coefficients for solid phase microextraction using retention indexes from linear temperature-programmed capillary gas chromatography. Application to the sampling and analysis of total petroleum hydrocarbons in air,
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White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S.,
Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane,
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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,
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Hayes and Pitzer, 1981
Hayes, P.C., Jr.; Pitzer, E.W.,
Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75. [all data]
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Wu, J.; Lu, W.,
Hydrocarbon analysis by open-tubular column chromatography with programmed temperature for straight run gasoline,
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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]
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Notes
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