Pentane, 3-ethyl-3-methyl-
- Formula: C8H18
- Molecular weight: 114.2285
- IUPAC Standard InChI: InChI=1S/C8H18/c1-5-8(4,6-2)7-3/h5-7H2,1-4H3
- IUPAC Standard InChIKey: GIEZWIDCIFCQPS-UHFFFAOYSA-N
- CAS Registry Number: 1067-08-9
- 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. - Other names: 3-Ethyl-3-methylpentane; 3-Methyl-3-ethylpentane
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Gas phase thermochemistry data
Go To: Top, 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 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 | -51.38 ± 0.30 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 30.590 | 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 |
| 41.420 | 273.15 | ||
| 44.93 ± 0.45 | 298.15 | ||
| 45.189 | 300. | ||
| 58.461 | 400. | ||
| 70.079 | 500. | ||
| 80.000 | 600. | ||
| 88.499 | 700. | ||
| 95.801 | 800. | ||
| 102.10 | 900. | ||
| 107.60 | 1000. | ||
| 112.40 | 1100. | ||
| 116.60 | 1200. | ||
| 120.00 | 1300. | ||
| 124.00 | 1400. | ||
| 127.00 | 1500. |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 59.099 | 403.3 | Barrow G.M., 1951 | GT |
| 65.901 | 462.6 | ||
| 72.600 | 521.7 |
IR Spectrum
Go To: Top, Gas phase thermochemistry 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
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 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, IR Spectrum, 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 | OV-101 | 0. | 765. | Skrbic, 1997 | |
| Capillary | Squalane | 25. | 769. | Hilal, Carreira, et al., 1994 | |
| Capillary | OV-1 | 60. | 772. | Engewald, Maurer, et al., 1989 | |
| Capillary | Squalane | 50. | 773.8 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
| Capillary | Squalane | 70. | 776.9 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
| Capillary | OV-101 | 40. | 768.4 | Boneva and Dimov, 1986 | 100. m/0.27 mm/0.9 μm |
| Capillary | OV-101 | 50. | 769.3 | Boneva and Dimov, 1986 | 100. m/0.27 mm/0.9 μm |
| Capillary | OV-101 | 60. | 770.2 | Boneva and Dimov, 1986 | 100. m/0.27 mm/0.9 μm |
| Capillary | OV-101 | 70. | 771.2 | Boneva and Dimov, 1986 | 100. m/0.27 mm/0.9 μm |
| Capillary | DB-1 | 60. | 772. | Lubeck and Sutton, 1983 | Column length: 60. m; Column diameter: 0.264 mm |
| Capillary | DB-1 | 60. | 772.2 | Lubeck and Sutton, 1983 | 60. m/0.259 mm/1. μm |
| Capillary | OV-101 | 50. | 769. | Johansen and Ettre, 1982 | 100. m/0.27 mm/0.20 μm |
| Capillary | OV-101 | 50. | 769. | Johansen and Ettre, 1982 | 55. m/0.27 mm/0.9 μm |
| Capillary | SF-96 | 50. | 769. | Johansen and Ettre, 1982 | 91.4 m/0.31 mm/0.20 μm |
| Packed | Triacontane | 80. | 780. | Castello and D'Amato, 1979 | He, Chromosorb W AW (60-80 mesh); Column length: 3. m |
| Packed | Squalane | 80. | 780. | Castello and D'Amato, 1979 | He, Chromosorb W AW (60-80 mesh); Column length: 3. m |
| Capillary | Squalane | 70. | 778.6 | Nabivach and Kirilenko, 1979 | N2; Column length: 50. m |
| Capillary | Squalane | 60. | 776. | Chretien and Dubois, 1976 | |
| Capillary | Squalane | 50. | 774. | Rijks and Cramers, 1974 | N2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 70. | 778. | Rijks and Cramers, 1974 | N2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 70. | 774.1 | Dimov and Schopov, 1971 | Column length: 100. m; Column diameter: 0.25 mm |
| Packed | SE-30 | 80. | 781. | Mitra and Saha, 1970 | N2 |
| Packed | Squalane | 25. | 769. | Mitra and Saha, 1970 | N2 |
| Packed | Squalane | 80. | 780. | 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. | 769. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 49. | 774. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 67. | 777. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 86. | 781. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 30. | 770. | Tourres, 1967 | H2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 50. | 774. | Tourres, 1967 | H2; Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 70. | 778. | Tourres, 1967 | H2; Column length: 100. m; Column diameter: 0.25 mm |
| Packed | Squalane | 40. | 772. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
| Packed | Squalane | 55. | 775. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
| Packed | Squalane | 70. | 778. | 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 | 764. | Hayes and Pitzer, 1982 | 110. m/0.25 mm/0.20 μm, He, 1. K/min; Tstart: 35. C; Tend: 200. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Petrocol DH-100 | 766.5 | 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 | Petrocol DH | 768.4 | 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 | Petrocol DH | 765.42 | 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 | 766. | 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 | 763.06 | 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 | 765.47 | 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 | 766.94 | 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 | 764.38 | 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 | 766.76 | 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 | 768.22 | 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 | 764. | Hayes and Pitzer, 1981 | 108. m/0.25 mm/0.2 μm, 1. K/min; Tstart: 35. C; Tend: 200. C |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Methyl Silicone | 50. | 774. | N/A | N2; Column length: 74.6 m; Column diameter: 0.28 mm |
| Capillary | Squalane | 100. | 783. | Dimov N., 1976 | |
| Capillary | Squalane | 70. | 778. | Dimov N., 1976 | |
| Capillary | Squalane | 86. | 773. | 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 | 770. | 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 | 768. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
| Capillary | OV-101 | 770. | Orav, Kailas, et al., 1999 | 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 | Methyl Silicone | 781. | Chen and Feng, 2007 | Program: not specified |
| Capillary | Methyl Silicone | 774. | Feng and Mu, 2007 | Program: not specified |
| Capillary | OV-101 | 776. | Du and Liang, 2003 | Program: not specified |
| Capillary | Methyl Silicone | 766. | Spieksma, 1999 | Program: not specified |
| Capillary | OV-101 | 765. | Skrbic and Cvejanov, 1993 | Program: not specified |
| Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 764. | 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, 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,
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Scott D.W., 1974
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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
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Correlation of the chemical thermodynamic properties of alkane hydrocarbons,
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Barrow G.M., 1951
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Experimental vapor heat capacities and heats of vaporization of seven octanes,
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Skrbic, 1997
Skrbic, B.D.,
Unified retention concept -- statistical treatment of Kováts retention index,
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Hilal, Carreira, et al., 1994
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Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure,
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Engewald, Maurer, et al., 1989
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Investigation of isomeric hydrocarbons by gas-solid chromatography on graphitized thermal carbon black,
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Lunskii and Paizanskaya, 1988
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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]
Boneva and Dimov, 1986
Boneva, S.; Dimov, N.,
Unified retention index of hydrocarbons separated on dimethylsilicone OV-101,
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Lubeck and Sutton, 1983
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Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries,
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Retention index values of hydrocarbons on open-tubular columns coated with methylsilicone liquid phases,
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Castello and D'Amato, 1979
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Use of Linear and Branched-Chain Paraffinic Liquid Phases as Non-Polar Reference Materials in Gas Chromatography,
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Nabivach and Kirilenko, 1979
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The use of retention indices for identifying the components of crude benzene,
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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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Rijks and Cramers, 1974
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High precision capillary gas chromatography of hydrocarbons,
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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
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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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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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Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography,
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Some applications of the gas chromatographic linear retention indices,
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Supelco, 2012
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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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Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J.,
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Chen, Y.; Feng, C.,
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Du, Y.; Liang, Y.,
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Spieksma, 1999
Spieksma, W.,
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Skrbic, B.D.; Cvejanov, J.Dj.,
Correlation of unified retention indices for OV-101 and squalane,
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Waggott, A.; Davies, I.W.,
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Notes
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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