Octane, 3,3-dimethyl-
- Formula: C10H22
- Molecular weight: 142.2817
- IUPAC Standard InChIKey: DBULLUBYDONGLT-UHFFFAOYSA-N
- CAS Registry Number: 4110-44-5
- 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: 3,3-Dimethyloctane
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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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 434.35 | K | N/A | Kinney and Spliethoff, 1949 | Uncertainty assigned by TRC = 1. K; TRC |
Tboil | 429.15 | K | N/A | Levene and Marker, 1932 | Uncertainty assigned by TRC = 4. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 48.5 | kJ/mol | N/A | Reid, 1972 | AC |
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 |
---|---|---|---|---|
0.00015 | 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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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
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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 | 114124 |
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. | 932. | Heinzen, Soares, et al., 1999 | |
Capillary | OV-101 | 40. | 939. | Laub and Purnell, 1988 | |
Capillary | OV-101 | 60. | 940. | Laub and Purnell, 1988 | |
Capillary | OV-101 | 80. | 943. | Laub and Purnell, 1988 | |
Capillary | DB-1 | 60. | 935.5 | Lubeck and Sutton, 1983 | Column length: 60. m; Column diameter: 0.264 mm |
Capillary | DB-1 | 60. | 935.5 | Lubeck and Sutton, 1983 | 60. m/0.259 mm/1. μm |
Capillary | Squalane | 60. | 932. | Chretien and Dubois, 1976 | |
Capillary | Squalane | 60. | 932. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 934. | 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 | 942.2 | 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 | Squalane | 931. | Korol and Lysyuk, 1980 | Program: not specified |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH | 938.4 | 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 | PONA | 934.4 | 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 | 939.3 | 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 | 936. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | SE-30 | 935.5 | Krupcík, Repka, et al., 1987 | 60. m/0.25 mm/1. μm, H2, 1. K/min; Tstart: 60. C |
Capillary | OV-101 | 934. | 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 | Apiezon L | 40. to 190. | 942. | Mann, Mühlstädt, et al., 1967 | Column length: 2. m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 905. | 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 | 938. | 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 | 939. | 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 | 942. | Blunden, Aneja, et al., 2005 | 60. m/0.32 mm/1.0 μm, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min) |
Capillary | OV-101 | 932. | Du and Liang, 2003 | Program: not specified |
Capillary | Polydimethyl siloxane | 932. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | Methyl Silicone | 942. | Spieksma, 1999 | Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 934. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; 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.
Kinney and Spliethoff, 1949
Kinney, C.R.; Spliethoff, W.L.,
A System of Correlating Molecular Structure of Organic Compounds with Boiling Points VII. New Boiling Pts. for Certain Paraffins and Olefins,
J. Org. Chem., 1949, 14, 71. [all data]
Levene and Marker, 1932
Levene, P.A.; Marker, R.E.,
J. Biol. Chem., 1932, 95, 1. [all data]
Reid, 1972
Reid, Robert C.,
Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00,
AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637
. [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]
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,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1988, 11, 9, 649-660, https://doi.org/10.1002/jhrc.1240110908
. [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]
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]
Hayes and Pitzer, 1982
Hayes, P.C., Jr.; Pitzer, E.W.,
Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices,
J. Chromatogr., 1982, 253, 179-198, https://doi.org/10.1016/S0021-9673(01)88376-X
. [all data]
Haagen-Smit Laboratory, 1997
Haagen-Smit Laboratory,
Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22. [all data]
Korol and Lysyuk, 1980
Korol, A.N.; Lysyuk, L.S.,
A New Thermodynamic Method for Calculating the Retention Indices of Isoalkanes on Squalane,
Theor. Exp. Chem. (Engl. Transl.), 1980, 6, 577-584. [all data]
Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T.,
Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography,
J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922
. [all data]
Martos, Saraullo, et al., 1997
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,
Anal. Chem., 1997, 69, 3, 402-408, https://doi.org/10.1021/ac960633p
. [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]
Krupcík, Repka, et al., 1987
Krupcík, J.; Repka, D.; Hevesi, T.; Garaj, J.,
Use of Kováts retention indices for characterizing solutes in complex samples separated by linear temperature-programmed capillary gas-liquid chromatography,
J. Chromatogr., 1987, 406, 117-129, https://doi.org/10.1016/S0021-9673(00)94022-6
. [all data]
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]
Mann, Mühlstädt, et al., 1967
Mann, G.; Mühlstädt, M.; Braband, J.; Döring, E.,
Konformation und physikalische daten von alkanen und cyclanen. II. Einfach und zweifach verzweigte alkane,
Tetrahedron, 1967, 23, 8, 3393-3401, https://doi.org/10.1016/S0040-4020(01)92305-1
. [all data]
Bramston-Cook, 2013
Bramston-Cook, R.,
Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]
Supelco, 2012
Supelco, CatalogNo. 24160-U,
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]
Orav, Kailas, et al., 1999
Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J.,
Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C,
Proc. Estonian Acad. Sci. Chem., 1999, 48, 1, 30-39. [all data]
Blunden, Aneja, et al., 2005
Blunden, J.; Aneja, V.P.; Lonneman, W.A.,
Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina,
Atm. Environ., 2005, 39, 36, 6707-6718, https://doi.org/10.1016/j.atmosenv.2005.03.053
. [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]
Spieksma, 1999
Spieksma, W.,
Determination of vapor liquid equilibrium from the Kovats retention index on dimethylsilicone using the Wilson mixing tool,
J. Hi. Res. Chromatogr., 1999, 22, 10, 565-588, https://doi.org/10.1002/(SICI)1521-4168(19991001)22:10<565::AID-JHRC565>3.0.CO;2-2
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [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 ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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