Pentane, 2,3,3-trimethyl-
- Formula: C8H18
- Molecular weight: 114.2285
- IUPAC Standard InChIKey: OKVWYBALHQFVFP-UHFFFAOYSA-N
- CAS Registry Number: 560-21-4
- 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: 2,3,3-Trimethylpentane; C2H5C(CH3)2CH(CH3)2
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry data, 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -51.73 ± 0.33 | kcal/mol | Ccb | Prosen and Rossini, 1945 |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
By formula: C8H18 = C8H18
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -0.89 ± 0.26 | kcal/mol | Ciso | Prosen and Rossini, 1945, 2 | liquid phase; Calculated from ΔHc |
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 | Sadtler Research Labs Under US-EPA Contract |
State | gas |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Reaction 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 | 1737 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Reaction 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 |
---|---|---|---|---|---|
Capillary | Squalane | 100. | 761. | Heinzen, Soares, et al., 1999 | |
Packed | Squalane | 78.5 | 764.8 | Zhang and Lu, 1996 | |
Capillary | Squalane | 25. | 754. | Hilal, Carreira, et al., 1994 | |
Capillary | DB-1 | 60. | 761.4 | Krupcik, Skacani, et al., 1994 | H2; Phase thickness: 0.25 μm |
Capillary | PONA | 60. | 761.3 | Krupcik, Skacani, et al., 1994 | H2; Phase thickness: 0.5 μm |
Capillary | PONA | 60. | 761.4 | Krupcik, Skacani, et al., 1994 | H2; Phase thickness: 0.5 μm |
Capillary | DB-1 | 60. | 761.4 | Krupcik, Skacani, et al., 1994 | H2; Phase thickness: 1. μm |
Capillary | OV-101 | 60. | 761.4 | Krupcik, Skacani, et al., 1994 | H2; Phase thickness: 0.2 μm |
Capillary | OV-1 | 60. | 757. | Engewald, Maurer, et al., 1989 | |
Capillary | Squalane | 50. | 758.5 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | Squalane | 70. | 762.75 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | DB-1 | 60. | 756.9 | Lubeck and Sutton, 1983 | Column length: 60. m; Column diameter: 0.264 mm |
Capillary | DB-1 | 60. | 757. | Lubeck and Sutton, 1983 | 60. m/0.259 mm/1. μm |
Packed | Triacontane | 80. | 765. | Castello and D'Amato, 1979 | He, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Packed | Squalane | 80. | 765. | Castello and D'Amato, 1979 | He, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Capillary | Squalane | 60. | 761. | Chretien and Dubois, 1976 | |
Capillary | Squalane | 50. | 759. | Rijks and Cramers, 1974 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 763. | Rijks and Cramers, 1974 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Packed | SF-96 | 100. | 764.53 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Packed | SF-96 | 110. | 767.27 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Packed | SF-96 | 120. | 769.65 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Packed | SF-96 | 80. | 759.95 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Packed | SF-96 | 90. | 762.11 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Capillary | OV-101 | 50. | 755. | Pacáková, Hoch, et al., 1973 | 25. m/0.25 mm/1.39 μm, N2 |
Capillary | OV-101 | 60. | 757. | Pacáková, Hoch, et al., 1973 | 25. m/0.25 mm/1.39 μm, N2 |
Capillary | Vacuum Grease Oil (VM-4) | 35. | 755. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 45. | 757. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 50. | 758. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 58. | 759. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 68. | 761. | Sidorov, Petrova, et al., 1972 | |
Capillary | Squalane | 70. | 759.6 | Dimov and Schopov, 1971 | Column length: 100. m; Column diameter: 0.25 mm |
Packed | SE-30 | 80. | 762. | Mitra and Saha, 1970 | N2 |
Packed | Squalane | 25. | 755. | Mitra and Saha, 1970 | N2 |
Packed | Squalane | 80. | 765. | Mitra and Saha, 1970 | N2 |
Capillary | Squalane | 40. | 757. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
Packed | Squalane | 27. | 754. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 49. | 760. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 67. | 763. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 86. | 767. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 30. | 756. | Tourres, 1967 | H2; Column length: 10. m |
Packed | Squalane | 50. | 760. | Tourres, 1967 | H2; Column length: 10. m |
Capillary | Squalane | 30. | 756. | Tourres, 1967, 2 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 50. | 760. | Tourres, 1967, 2 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 764. | Tourres, 1967, 2 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Packed | Squalane | 40. | 757. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 55. | 761. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 70. | 764. | 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 | 747. | 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 | 766. | 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 | 720.6 | 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 | DB-1 | 755. | Hoekman, 1993 | 60. m/0.32 mm/1.0 μm, He; Program: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 768. | Insausti, Goñi, et al., 2005 | 50. m/0.32 mm/1.05 μm, He, 35. C @ 15. min, 8. K/min, 220. C @ 5. min |
Capillary | Petrocol DH | 755.4 | 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 | OV-101 | 747. | 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 | Methyl Silicone | 763.09 | Hassoun, Pilling, et al., 1999 | 50. m/0.25 mm/1. μm, He; Program: -50C(2min) => 49.9C/min => 35C(10min) => 3C/min => 200C(2min) => 40C/min => 240C(30min) |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Methyl Silicone | 50. | 759. | N/A | N2; Column length: 74.6 m; Column diameter: 0.28 mm |
Capillary | Squalane | 100. | 770. | Dimov N., 1976 | |
Capillary | Squalane | 70. | 763. | Dimov N., 1976 | |
Capillary | Squalane | 86. | 759. | 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 | 758. | 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 | OV-101 | 756. | Orav, Kailas, et al., 1999 | 50. m/0.20 mm/0.50 μm, Helium, 30. C @ 6. min, 1. K/min; Tend: 100. C |
Capillary | SE-54 | 753. | Guan, Li, et al., 1995 | 60. C @ 2. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 767. | Chen and Feng, 2007 | Program: not specified |
Capillary | Methyl Silicone | 759. | Feng and Mu, 2007 | Program: not specified |
Capillary | HP-5MS | 749. | Alissandrakis, Kibaris, et al., 2005 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(3min) => 2C/min => 180C => 10C/min => 250C(5min) |
Capillary | OV-101 | 762. | Du and Liang, 2003 | Program: not specified |
Capillary | Polydimethyl siloxane | 761. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | DB-1 | 757. | Zhu and Wang, 2001 | Program: not specified |
Capillary | Methyl Silicone | 750. | Spieksma, 1999 | Program: not specified |
Capillary | DB-1 | 749. | Ciccioli, Cecinato, et al., 1994 | 60. m/0.32 mm/0.25 μm; Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Reaction 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,
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Prosen and Rossini, 1945, 2
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Heats of isomerization of the 18 octanes,
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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,
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Unified equation between Kováts indices on different stationary phases for select types of compounds,
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Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure,
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Dependence of gas chromatographic retention data of hydrocarbons on the film thickness of the polydimethylsiloxane stationary phase,
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Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries,
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Notes
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- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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