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Heptane, 2,2,4-trimethyl-

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Phase change data

Go To: Top, 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 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
Tboil419.15KN/ABraun, Spooner, et al., 1950Uncertainty assigned by TRC = 1.5 K; TRC
Tboil422.55KN/AMoersch and Whitmore, 1949Uncertainty assigned by TRC = 2. K; TRC
Tboil425.12KN/ABrooks, Cleaton, et al., 1937Uncertainty assigned by TRC = 1. K; identification uncertain - might be 2,2,5-trimethylheptane; TRC
Quantity Value Units Method Reference Comment
Deltavap10.9kcal/molN/AReid, 1972AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Henry's Law data

Go To: Top, Phase change 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.00016 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.

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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Mass spectrum
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Additional Data

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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 3827

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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

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Column type Active phase Temperature (C) I Reference Comment
CapillarySqualane100.876.Heinzen, Soares, et al., 1999 
CapillarySqualane60.875.7Chretien and Dubois, 1976 
CapillaryVacuum Grease Oil (VM-4)95.875.3Sultanov and Arustamova, 1975N2; Column length: 150. m; Column diameter: 0.25 mm
CapillarySqualane100.900.Mitra, Mohan, et al., 1974H2; Column length: 50. m; Column diameter: 0.2 mm
CapillarySqualane60.876.Matukuma, 1969N2; Column length: 91.4 m; Column diameter: 0.25 mm

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5875.Ramarathnam, Rubin, et al., 1993He, 30. C @ 2. min, 10. K/min, 280. C @ 3. min; Column length: 30. m; Column diameter: 0.13 mm
CapillaryDB-5875.Ramarathnam, Rubin, et al., 1993, 2He, 30. C @ 2. min, 10. K/min, 280. C @ 3. min; Column length: 30. m; Column diameter: 0.13 mm

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-1889.Hoekman, 199360. m/0.32 mm/1.0 «mu»m, 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
CapillarySqualane874.Korol and Lysyuk, 1980Program: not specified

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101889.9Yin, Liu, et al., 2001N2, 1. K/min; Column length: 80. m; Column diameter: 0.22 mm; Tstart: 30. C; Tend: 130. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryOV-101890.Wu and Lu, 1984Program: not specified

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB884.Bramston-Cook, 201360. m/0.25 mm/1.0 «mu»m, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryPetrocol DH883.Supelco, 2012100. m/0.25 mm/0.50 «mu»m, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101876.Du and Liang, 2003Program: not specified
CapillaryPolydimethyl siloxane876.Junkes, Castanho, et al., 2003Program: not specified
CapillaryPolydimethyl siloxanes890.Yin, Guo, et al., 2001Program: not specified

References

Go To: Top, Phase change data, Henry's Law data, 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.

Braun, Spooner, et al., 1950
Braun, W.G.; Spooner, D.F.; Fenske, M.R., Raman spectra hydrocarbons and oxygenated compounds, Anal. Chem., 1950, 22, 1074. [all data]

Moersch and Whitmore, 1949
Moersch, G.W.; Whitmore, F.C., Hydrocarbons: ix 2,2,4-trimethylheptane, 2,2,4-trimethyloctane, 2,2,4,6- tetramethylheptane and 2,2,4,5,5-pentamethylhexane, J. Am. Chem. Soc., 1949, 71, 819-21. [all data]

Brooks, Cleaton, et al., 1937
Brooks, D.B.; Cleaton, R.B.; Carter, F.R., Paraffin Hydrocarbons Isolated from Crude Synthetic Isooctane (2,2,4-Trimethylpentane), J. Res. Natl. Bur. Stand. (U. S.), 1937, 19, 319. [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]

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]

Sultanov and Arustamova, 1975
Sultanov, N.T.; Arustamova, L.G., Determination of the boiling points of C10 isoalkanes in an n-decane isomerizate from gas chromatographic retention indices, J. Chromatogr., 1975, 115, 2, 553-558, https://doi.org/10.1016/S0021-9673(01)98959-9 . [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]

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]

Ramarathnam, Rubin, et al., 1993
Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 3. A novel method for trapping volatile components from uncured and cured pork, J. Agric. Food Chem., 1993, 41, 6, 933-938, https://doi.org/10.1021/jf00030a019 . [all data]

Ramarathnam, Rubin, et al., 1993, 2
Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 4. Fractionation, characterization, and quantitation of volatiles from uncured and cured beef and chicken, J. Agric. Food Chem., 1993, 41, 6, 939-945, https://doi.org/10.1021/jf00030a020 . [all data]

Hoekman, 1993
Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 1993, 639, 2, 239-253, https://doi.org/10.1016/0021-9673(93)80260-F . [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]

Yin, Liu, et al., 2001
Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M., Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography, J. Sep. Sci., 2001, 24, 3, 213-220, https://doi.org/10.1002/1615-9314(20010301)24:3<213::AID-JSSC213>3.0.CO;2-4 . [all data]

Wu and Lu, 1984
Wu, J.; Lu, W., Hydrocarbon analysis by open-tubular column chromatography with programmed temperature for straight run gasoline, Anal. Chem., 1984, 12, 7, 572-578. [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]

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]

Yin, Guo, et al., 2001
Yin, C.; Guo, W.; Lin, T.; Liu, S.; Fu, R.; Pan, Z.; Wang, L., Application of wavelet neural network to the prediction of gas chromatographic retention indices of alkanes, J. Chinese Chem. Soc., 2001, 48, 739-749. [all data]


Notes

Go To: Top, Phase change data, Henry's Law data, Mass spectrum (electron ionization), Gas Chromatography, References