Home Page Flashcards 2,5-Dimethylheptane C9H20 structure - Flashcards

2,5-Dimethylheptane C9H20 structure – Flashcards

Flashcard maker : Oscar Hall

Contents

Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₉H₂₀
Average mass	128.255 Da
Density	0.7±0.1 g/cm³
Boiling Point	135.8±7.0 °C at 760 mmHg
Flash Point	54.2±7.9 °C
Molar Refractivity	43.7±0.3 cm³
Polarizability	17.3±0.5 10^-24cm³
Surface Tension	22.0±3.0 dyne/cm
Molar Volume	177.9±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Gas Chromatography

Retention Index (Kovats):

788 (estimated with error: 39) NIST Spectra mainlib_232178, replib_114209, replib_2653, replib_61975

836.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 2216300; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Chen, J.P.; Liang, X.M.; Zhang, Q.; Zhang, L.F., Prediction of GC retention values under various column temperature conditions from temperature programmed data, Chromatographia, 53(9/10), 2001, 539-547.) NIST Spectra nist ri

843.3 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 2216300; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: 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.) NIST Spectra nist ri

837 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 60 C; CAS no: 2216300; Active phase: HP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Zhang, M.J.; Li, S.D.; Chen, B.J., Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions, Chromatographia, 33(3/4), 1992, 138-146.) NIST Spectra nist ri

840 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 60 C; CAS no: 2216300; Active phase: HP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Zhang, M.J.; Li, S.D.; Chen, B.J., Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions, Chromatographia, 33(3/4), 1992, 138-146.) NIST Spectra nist ri

836.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.259 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 2216300; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: 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., 6, 1983, 328-332., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.264 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 2216300; Active phase: DB-1; Data type: Kovats RI; Authors: 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., 6, 1983, 328-332.) NIST Spectra nist ri

833 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 2216300; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Tourres, D.A., Structure moleculaire et retention en chromatographie en phase gazeuse. Influence de la temperature sur l’indice de retention d’alcanes isomeres, J. Chromatogr., 30, 1967, 357-377., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 300 ft; Column type: Capillary; Start T: 60 C; CAS no: 2216300; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: 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., 7, 1969, 55-75., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 2216300; Active phase: Squalane; Data type: Kovats RI; Authors: Korol, A.N.; Lysyuk, L.S., A New Thermodynamic Method for Calculating the Retention Indices of Isoalkanes on Squalane, Theor. Exp. Chem. (Engl. Transl.), 16(6), 1980, 577-584, In original 792-800., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 2216300; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Mitra, G.D.; Saha, N.C., Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods, J. Chromatogr. Sci., 8, 1970, 95-102., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 110 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 2216300; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kovats indices, J. Chromatogr., 253, 1982, 179-198.) NIST Spectra nist ri

834 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 2216300; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Tourres, D.A., Structure moleculaire et retention en chromatographie en phase gazeuse. Influence de la temperature sur l’indice de retention d’alcanes isomeres, J. Chromatogr., 30, 1967, 357-377., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 2216300; Active phase: Squalane; Carrier gas: Ar; Data type: Kovats RI; Authors: Schomburg, G., Struktur und Retentionsverhalten von Offenkettigen und Cyclischen Kohlenwasserstoffen und Deren Einfacher Substitutionsprodukte, Anal. Chim. Acta., 38, 1967, 45-64., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 2216300; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Nabivach, V.M.; Kirilenko, A.V., The use of retention indices for identifying the components of crude benzene, Solid Fuel Chem. (Engl. Transl.), 13(3), 1979, 82-87, In original 90-96., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 2216300; Active phase: Squalane; Data type: Kovats RI; Authors: 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, 849, 1999, 495-506., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 2216300; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Mitra, G.D.; Saha, N.C., Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods, J. Chromatogr. Sci., 8, 1970, 95-102.) NIST Spectra nist ri

831.8 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 2216300; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: 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., 43, 1988, 127-135.) NIST Spectra nist ri

832.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 2216300; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: 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., 43, 1988, 127-135.) NIST Spectra nist ri

833.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 2216300; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Nabivach, V.M.; Kirilenko, A.V., The use of retention indices for identifying the components of crude benzene, Solid Fuel Chem. (Engl. Transl.), 13(3), 1979, 82-87, In original 90-96.) NIST Spectra nist ri

833.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 2216300; Active phase: Squalane; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J.-E., New Perspectives in the Prediction of Kovats Indices, J. Chromatogr., 126, 1976, 171-189.) NIST Spectra nist ri

832.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 120 m; Column type: Capillary; Start T: 100 C; CAS no: 2216300; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lulova, N.I.; Leont’eva, S.A.; Timofeeva, A.N., Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines, in Proceedings of All-Union Research Institute on Oil Processes. Vol.18, All-Union Research Institute on Oil Processes, Moscow, 1976, 30-53., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 50 C; CAS no: 2216300; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Takacs, J.; Szita, C.; Tarjan, G., Contribution to the theory of the retention index system. III. Retention index and molecular structure. Calculation of retention indices of paraffin hydrocarbons on the basis of their molecular structure, J. Chromatogr., 56, 1971, 1-12.) NIST Spectra nist ri

832.8 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Start T: 95 C; CAS no: 2216300; Active phase: Vacuum Grease Oil (VM-4); Carrier gas: N2; Data type: Kovats RI; Authors: 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., 115, 1975, 553-558.) NIST Spectra nist ri

827 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 35 C; CAS no: 2216300; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: 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.) NIST Spectra nist ri

828 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 45 C; CAS no: 2216300; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: 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., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 2216300; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: 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.) NIST Spectra nist ri

829 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 58 C; CAS no: 2216300; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: 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.) NIST Spectra nist ri

830 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 68 C; CAS no: 2216300; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: 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.) NIST Spectra nist ri

832 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 30 C; CAS no: 2216300; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Tourres, D.A., Structure moleculaire et retention en chromatographie en phase gazeuse. Influence de la temperature sur l’indice de retention d’alcanes isomeres, J. Chromatogr., 30, 1967, 357-377.) NIST Spectra nist ri

Retention Index (Normal Alkane):

838 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 15 min; CAS no: 2216300; Active phase: PONA; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 70(3/4), 2009, 511-518.) NIST Spectra nist ri

839 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -50 0C (2 min) ^ 8 0C/min -; 200 0C (7.75 min) ^ 25 0C -; 225 0C (8 min); CAS no: 2216300; Active phase: Methyl Silicone; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 39, 2005, 6707-6718., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 2216300; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri

832.2 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.15 mm; Column length: 50 m; Column type: Capillary; Description: 30C(5min)=;2C/min =;80C=;5C/min=;120C=; 10C/min =;190C; CAS no: 2216300; Active phase: BP-1; Carrier gas: H2; Data type: Normal alkane RI; Authors: SGE, Analysis of gasoline range hydrocarbons. PET 01 – Petroleum, 2004.) NIST Spectra nist ri

833 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 2216300; Active phase: Squalane; Data type: Normal alkane RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und Struktur Chemischer Verbindungen. II. Methylverzweigungen und Doppelbindungen in Offenkettigen Kohlenwasserstoffen, J. Chromatogr., 23, 1966, 1-17., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 74.6 m; Column type: Capillary; Start T: 50 C; CAS no: 2216300; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Xu, Y., Capillary gas chromatographic analysis of individual hydrocarbons in catalytic cracking gasoline boiling below 100 C, Chin. J. Chromatogr., 7(2), 1989, 88-92., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2216300; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 50(10), 1995, 1048-1056, In original 1048-1056., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2216300; Active phase: OV-101; Data type: Normal alkane RI; Authors: 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., 27, 2003, 339-353.) NIST Spectra nist ri

834 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2216300; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: 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, 2(1), 2003, 33-49.) NIST Spectra nist ri

829.6 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =;10C/min=; 110C=;20C/min =;260C (1min); CAS no: 2216300; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri

833.9 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =; 10C/min =;110C =;20C/min =;260C (1min); CAS no: 2216300; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri

836 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 2216300; Active phase: OV-101; Data type: Normal alkane RI; Authors: Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1(1), 1984, 11-17., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2216300; Active phase: OV-1; Data type: Normal alkane RI; Authors: Zhu, X.; He, L., Derivation of isothermal retention indices from a retention values under multiple-ramp temperature-programmed conditions, J. Instrum. Anal. (Chinese), 18(6), 1999, 10-12., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2216300; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: 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., 48, 2001, 739-749.) NIST Spectra nist ri

841 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2216300; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Spieksma, W., Determination of vapor liquid equilibrium from the Kovats retention index on dimethylsilicone using the Wilson mixing tool, J. Hi. Res. Chromatogr., 22(10), 1999, 565-588.) NIST Spectra nist ri

837 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 2216300; Active phase: OV-101; Data type: Normal alkane RI; Authors: Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1(1), 1984, 11-17., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2216300; Active phase: OV-1; Data type: Normal alkane RI; Authors: Zhu, X.; He, L., Derivation of isothermal retention indices from a retention values under multiple-ramp temperature-programmed conditions, J. Instrum. Anal. (Chinese), 18(6), 1999, 10-12.) NIST Spectra nist ri

843.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 2216300; Active phase: DB-5; Data type: Normal alkane RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 1. Qualitative and quantitative differences in uncured and cured pork, J. Agric. Food Chem., 39(2), 1991, 344-350.) NIST Spectra nist ri

830 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 2216300; Active phase: Squalane; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263.) NIST Spectra nist ri

Retention Index (Linear):

837.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 2216300; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: 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., 75(936), 2003, 47-53.) NIST Spectra nist ri

835.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 80 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 130 C; CAS no: 2216300; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: 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., 24, 2001, 213-220.) NIST Spectra nist ri

827.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 220 C; End time: 8 min; Start time: 0.5 min; CAS no: 2216300; Active phase: PONA; Phase thickness: 0.5 um; Data type: Linear RI; Authors: 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., 69, 1997, 402-408.) NIST Spectra nist ri

833.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 220 C; End time: 8 min; Start time: 0.5 min; CAS no: 2216300; Active phase: PONA; Phase thickness: 0.5 um; Data type: Linear RI; Authors: 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., 69, 1997, 402-408.) NIST Spectra nist ri

834.63 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 2216300; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Subramaniam, B.; Bochniak, D.; Snavely, K., Fischer-Tropsch synthesis in supercritical reaction media, Lawrence Department of Chemical and Petroleum Engineering (DOE/PC/92532–T7), United States Department of Energy, Pittsburgh, PA, 1994, 8.) NIST Spectra nist ri

834.81 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 2216300; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Subramaniam, B.; Bochniak, D.; Snavely, K., Fischer-Tropsch synthesis in supercritical reaction media, Lawrence Department of Chemical and Petroleum Engineering (DOE/PC/92532–T7), United States Department of Energy, Pittsburgh, PA, 1994, 8.) NIST Spectra nist ri

831 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: -40 C; End T: 230 C; CAS no: 2216300; Active phase: Ultra-1; Data type: Linear RI; Authors: Olson, K.L.; Sinkevitch, R.M.; Sloane, T.M., Speciation and Quantitation of Hydrocarbons in Gasoline Engine Exhaust, J. Chromatogr. Sci., 30, 1992, 500-508.) NIST Spectra nist ri

837 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 2216300; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: 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., 15, 1992, 105-120.) NIST Spectra nist ri

836 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2216300; Active phase: OV-101; Data type: Linear RI; Authors: Wu, J.; Lu, W., Hydrocarbon analysis by open-tubular column chromatography with programmed temperature for straight run gasoline, Anal. Chem., 12(7), 1984, 572-578.) NIST Spectra nist ri

833 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 108 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 2216300; Active phase: OV-101; Phase thickness: 0.2 um; Data type: Linear RI; Authors: 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.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	0.7±0.1 g/cm³
Boiling Point:	135.8±7.0 °C at 760 mmHg
Vapour Pressure:	9.4±0.1 mmHg at 25°C
Enthalpy of Vaporization:	35.8±0.8 kJ/mol
Flash Point:	54.2±7.9 °C
Index of Refraction:	1.406
Molar Refractivity:	43.7±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.17
ACD/LogD (pH 5.5):	4.83
ACD/BCF (pH 5.5):	2767.25
ACD/KOC (pH 5.5):	10125.44
ACD/LogD (pH 7.4):	4.83
ACD/BCF (pH 7.4):	2767.25
ACD/KOC (pH 7.4):	10125.44
Polar Surface Area:	0 Å²
Polarizability:	17.3±0.5 10^-24cm³
Surface Tension:	22.0±3.0 dyne/cm
Molar Volume:	177.9±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 115.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): -79.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.48 (Mean VP of Antoine & Grain methods)
 BP (exp database): 136 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.11
 log Kow used: 4.61 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.79953 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.00E+000 atm-m3/mole
 Group Method: 6.89E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.144E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.61 (KowWin est)
 Log Kaw used: 2.214 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.396
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6865
 Biowin2 (Non-Linear Model) : 0.7663
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9157 (weeks )
 Biowin4 (Primary Survey Model) : 3.6627 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3791
 Biowin6 (MITI Non-Linear Model): 0.4974
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2641
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8834
 BioHC Half-Life (days) : 7.6456

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.17E+003 Pa (8.77 mm Hg)
 Log Koa (Koawin est ): 2.396
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.57E-009 
 Octanol/air (Koa) model: 6.11E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.27E-008 
 Mackay model : 2.05E-007 
 Octanol/air (Koa) model: 4.89E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.9653 E-12 cm3/molecule-sec
 Half-Life = 1.073 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.880 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.49E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 687.9
 Log Koc: 2.838 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.853 (BCF = 712.9)
 log Kow used: 4.61 (estimated)

 Volatilization from Water:
 Henry LC: 4 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.156 hours
 Half-Life from Model Lake : 107.6 hours (4.482 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.95 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 37.07 percent
 Total to Air: 62.76 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 18 25.8 1000 
 Water 50.3 360 1000 
 Soil 7.15 720 1000 
 Sediment 24.5 3.24e+003 0 
 Persistence Time: 121 hr

Click to predict properties on the Chemicalize site

2,5-Dimethylheptane C9H20 structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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