Butane, 2,2,3,3-tetramethyl-
- Formula: C8H18
- Molecular weight: 114.2285
- IUPAC Standard InChIKey: OMMLUKLXGSRPHK-UHFFFAOYSA-N
- CAS Registry Number: 594-82-1
- 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: Ethane, hexamethyl-; Hexamethylethane; 2,2,3,3-Tetramethylbutane; (CH3)3CC(CH3)3; Tetramethylbutane
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Condensed phase thermochemistry data
Go To: Top, Henry's Law 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | -269.1 ± 1.2 | kJ/mol | Ccb | Good, 1972 | ALS |
ΔfH°solid | -268.8 ± 1.9 | kJ/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -5451.5 ± 1.1 | kJ/mol | Ccb | Good, 1972 | Corresponding ΔfHºsolid = -269.1 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°solid | -5451.9 ± 1.8 | kJ/mol | Ccb | Prosen and Rossini, 1945 | Corresponding ΔfHºsolid = -268.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°solid,1 bar | 273.76 | J/mol*K | N/A | Scott, Douslin, et al., 1952 | DH |
S°solid,1 bar | 256.9 | J/mol*K | N/A | Parks, Huffman, et al., 1930 | Extrapolation below 90 K, 64.68 J/mol*K.; DH |
Constant pressure heat capacity of solid
Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
239.62 | 301.60 | Scott, Douslin, et al., 1952 | T = 12 to 374 K. Value is unsmoothed experimental datum.; DH |
232.2 | 295.4 | Parks, Huffman, et al., 1930 | T = 89 to 295 K. Value is unsmoothed experimental datum.; DH |
Henry's Law data
Go To: Top, Condensed 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: 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 |
---|---|---|---|---|
0.00026 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. |
IR Spectrum
Go To: Top, Condensed phase thermochemistry data, Henry's Law 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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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)
Go To: Top, Condensed phase thermochemistry data, Henry's Law 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 | 1735 |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, Henry's Law 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 | OV-1 | 60. | 724. | Engewald, Maurer, et al., 1989 | |
Capillary | Squalane | 50. | 726.1 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | Squalane | 70. | 730.2 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | DB-1 | 60. | 723.7 | Lubeck and Sutton, 1983 | Column length: 60. m; Column diameter: 0.264 mm |
Capillary | DB-1 | 60. | 723.9 | Lubeck and Sutton, 1983 | 60. m/0.259 mm/1. μm |
Packed | Triacontane | 80. | 731. | Castello and D'Amato, 1979 | He, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Packed | Squalane | 80. | 773. | Castello and D'Amato, 1979 | He, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Capillary | Squalane | 100. | 736. | Mitra, Mohan, et al., 1974 | H2; Column length: 50. m; Column diameter: 0.2 mm |
Packed | SF-96 | 100. | 733.28 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Packed | SF-96 | 110. | 736.21 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Packed | SF-96 | 120. | 739.23 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Packed | SF-96 | 80. | 727.21 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Packed | SF-96 | 90. | 730.14 | Castello, Berg, et al., 1973 | Chromosorb P(DMCS); Column length: 4. m |
Capillary | Vacuum Grease Oil (VM-4) | 35. | 720. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 45. | 722. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 50. | 724. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 58. | 726. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 68. | 728. | Sidorov, Petrova, et al., 1972 | |
Packed | Squalane | 25. | 720. | Mitra and Saha, 1970 | N2 |
Packed | Squalane | 80. | 733. | Mitra and Saha, 1970 | N2 |
Capillary | Squalane | 40. | 724. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
Packed | Squalane | 27. | 720. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 49. | 726. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 67. | 730. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 86. | 735. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Capillary | Squalane | 30. | 721. | Tourres, 1967 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 50. | 726. | Tourres, 1967 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 731. | Tourres, 1967 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Packed | Squalane | 40. | 723. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 55. | 728. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Packed | Squalane | 70. | 731. | Evans, 1966 | Untreated celite; Column length: 1.8 m |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Apiezon L | 729. | Louis, 1971 | N2, 1. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-5 | 720. | Engel and Ratel, 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min |
Capillary | Petrocol DH | 716. | 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 | 710.35 | 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 | 712.98 | 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 | 714.69 | 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 | 712.25 | 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 | 714.80 | 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 | 716.46 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Squalane | 86. | 726. | 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 | SE-54 | 719. | 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 | 735. | Chen and Feng, 2007 | Program: not specified |
Capillary | MDN-5 | 676. | Jelen and Grabarkiewicz-Szczesna, 2005 | 30. m/0.25 mm/0.25 μm; Program: not specified |
Capillary | OV-101 | 729. | Du and Liang, 2003 | Program: not specified |
References
Go To: Top, Condensed phase thermochemistry data, Henry's Law 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.
Good, 1972
Good, W.D.,
The enthalpies of combustion and formation of n-octane and 2,2,3,3-tetramethylbutane,
J. Chem. Thermodyn., 1972, 4, 709-714. [all data]
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, Douslin, et al., 1952
Scott, D.W.; Douslin, D.R.; Gross, M.E.; Oliver, G.D.; Huffman, H.M.,
2,2,3,3-Tetramethylbutane: Heat capacity, heats of transition, fusion and sublimation, vapor pressure, entropy and thermodynamic functions,
J. Am. Chem. Soc., 1952, 74, 883-887. [all data]
Parks, Huffman, et al., 1930
Parks, G.S.; Huffman, H.M.; Thomas, S.B.,
Thermal data on organic compounds. VI. The heat capacities, entropies and free energies of some saturated, non-benzenoid hydrocarbons,
J. Am. Chem. Soc., 1930, 52, 1032-1041. [all data]
Engewald, Maurer, et al., 1989
Engewald, W.; Maurer, T.; Schiefke, A.,
Investigation of isomeric hydrocarbons by gas-solid chromatography on graphitized thermal carbon black,
Pure Appl. Chem., 1989, 61, 11, 2001-2004, https://doi.org/10.1351/pac198961112001
. [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]
Lubeck and Sutton, 1983
Lubeck, A.J.; Sutton, DL.,
Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1983, 6, 6, 328-332, https://doi.org/10.1002/jhrc.1240060612
. [all data]
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,
J. Chromatogr., 1979, 175, 1, 27-35, https://doi.org/10.1016/S0021-9673(00)86400-6
. [all data]
Mitra, Mohan, et al., 1974
Mitra, G.D.; Mohan, G.; Sinha, A.,
Gas chromatographic analysis of complex hydrocarbon mixtures,
J. Chromatogr. A, 1974, 91, 633-648, https://doi.org/10.1016/S0021-9673(01)97944-0
. [all data]
Castello, Berg, et al., 1973
Castello, G.; Berg, M.; Lunardelli, M.,
Temperature dependence of the retention indices of branched-chain paraffins on non-polar stationary phases. A method for its calculation on the basis of molecular structure,
J. Chromatogr., 1973, 79, 23-31, https://doi.org/10.1016/S0021-9673(01)85270-5
. [all data]
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
in Processes in chromatographic columns. Vol.17, 1972, 14-25. [all data]
Mitra and Saha, 1970
Mitra, G.D.; Saha, N.C.,
Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods,
J. Chromatogr. Sci., 1970, 8, 2, 95-102, https://doi.org/10.1093/chromsci/8.2.95
. [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]
Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E.,
Variation of the retention index with temperature on squalane substrates,
J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203
. [all data]
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,
J. Chromatogr., 1967, 30, 357-377, https://doi.org/10.1016/S0021-9673(00)84168-0
. [all data]
Evans, 1966
Evans, M.B.,
Retention indices of solutes on squalane, dinonyl phthalate, and polyethylene glycol 400,
J. Gas Chromatogr., 1966, 4, 1, 1-3, https://doi.org/10.1093/chromsci/4.1.1
. [all data]
Louis, 1971
Louis, R.,
Kovats-index-tafeln zur gaschromatographischen analyse von kohlenwasserstoffgemischen,
Erdoel Kohle Erdgas Petrochem., 1971, 24, 2, 88-94. [all data]
Engel and Ratel, 2007
Engel, E.; Ratel, J.,
Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012
. [all data]
White, Hackett, et al., 1992
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,
J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211
. [all data]
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,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1985, 8, 5, 230-242, https://doi.org/10.1002/jhrc.1240080504
. [all data]
Vigdergauz and Martynov, 1971
Vigdergauz, M.S.; Martynov, A.A.,
Some applications of the gas chromatographic linear retention indices,
Chromatographia, 1971, 4, 10, 463-467, https://doi.org/10.1007/BF02268816
. [all data]
Guan, Li, et al., 1995
Guan, Y.; Li, L.; Zhou, L.,
Live retention database for compound identification in capillary gas chromatography,
Chin. J. Chromatogr., 1995, 13, 5, 851-857. [all data]
Chen and Feng, 2007
Chen, Y.; Feng, C.,
QSPR study on gas chromatography retention index of some organic pollutants,
Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]
Jelen and Grabarkiewicz-Szczesna, 2005
Jelen, H.H.; Grabarkiewicz-Szczesna, J.,
Volatile compounds of Aspergillus strains with different abilities to produce ochratoxin A,
J. Agric. Food Chem., 2005, 53, 5, 1678-1683, https://doi.org/10.1021/jf0487396
. [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]
Notes
Go To: Top, Condensed phase thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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