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BENZOTHIOPHENE C8H6S structure – Flashcards

Flashcard maker : Christine Brunetti

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Safety:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₈H₆S
Average mass	134.198 Da
Density	1.2±0.1 g/cm³
Boiling Point	221.0±9.0 °C at 760 mmHg
Flash Point	62.0±4.9 °C
Molar Refractivity	42.5±0.3 cm³
Polarizability	16.8±0.5 10^-24cm³
Surface Tension	45.9±3.0 dyne/cm
Molar Volume	113.0±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

28-33 °C SynQuest

28-32 °C Alfa Aesar

28-32 °C Manchester Organics H17250

29-32 °C Merck Millipore 4621, 841538

32 °C Jean-Claude Bradley Open Melting Point Dataset 20840, 20841

31.5 °C Jean-Claude Bradley Open Melting Point Dataset 20840, 20841

30 °C Jean-Claude Bradley Open Melting Point Dataset 6432

28-32 °C Matrix Scientific

28-32 °C Alfa Aesar A12328

28-32 °C Matrix Scientific 066631

28-33 °C SynQuest 62097, 5H66-1-X0

33 °C Biosynth Q-100899

29-31 °C LabNetwork LN00167767

Experimental Boiling Point:

221-222 °C Alfa Aesar

221-222 °C Manchester Organics H17250

221-222 °C Matrix Scientific

221-222 °C Alfa Aesar A12328

221-222 °C Matrix Scientific 066631

221-222 °C SynQuest 62097, 5H66-1-X0

221 °C Biosynth Q-100899

221-222 °C LabNetwork LN00167767

Experimental Flash Point:

30 °C TCI B0093

91 °C Alfa Aesar

91 °C Alfa Aesar

30 °C Biosynth Q-100899

91 °F (32.7778 °C)
Alfa Aesar A12328

91 °C SynQuest 62097, 5H66-1-X0

230 °C LabNetwork LN00167767
Experimental Gravity:

1.149 g/mL Alfa Aesar A12328

1.149 g/mL Matrix Scientific 066631

1.149 g/mL SynQuest 5H66-1-X0

30 g/mL Biosynth Q-100899

Miscellaneous

Safety:

22-51/53 Alfa Aesar A12328

36-61 Alfa Aesar A12328

9 Alfa Aesar A12328

GHS07; GHS09 Biosynth Q-100899

H302; H411 Biosynth Q-100899

H302-H411 Alfa Aesar A12328

Harmful/Stench/Keep Cold SynQuest 5H66-1-X0, 62097

IRRITANT Matrix Scientific 066631

P273 Biosynth Q-100899

P280f-P273 Alfa Aesar A12328

R20/21/22 SynQuest 5H66-1-X0, 62097

S3/7,S6,S15,S22,S24/25,S26,S36/37/39,S45 SynQuest 5H66-1-X0, 62097

Warning Alfa Aesar A12328

Warning Biosynth Q-100899

WARNING: Irritates lungs, eyes, skin Alfa Aesar A12328

WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12328

Gas Chromatography

Retention Index (Kovats):

1170 (estimated with error: 46) NIST Spectra mainlib_229836, replib_63343, replib_118623

1168 (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: 100 C; CAS no: 95158; 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

1169 (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: 100 C; CAS no: 95158; 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

1196 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 95158; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri

1200 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 95158; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri

Retention Index (Lee):

200.92 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 95158; Active phase: PB-1; Carrier gas: H2; Phase thickness: 0.2 um; Data type: Lee RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri

201.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 95158; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Lundstedt, S.; Haglund, P.; Oberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 22(7), 2003, 1413-1420., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 95158; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri

200.51 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: A: 105 0C (2 min) ^ 2.5 0C -> 230 0C ^ 50 0C/min -> 305 0C (15 min) B: 95 0C (2 min) ^ 3.8 0C/min -> 310 0C (5 min); CAS no: 95158; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.10 um; Data type: Lee RI; Authors: Thuss, U.; Popp, P.; Ehrlich, C.; Kalkoff, W.-D., Identification and quantification of thaarenes in the flue gas of lignite-fired domestic heating, J. Hi. Res. Chromatogr., 23(7/8), 2000, 457-473.) NIST Spectra nist ri

201.57 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Bottrill, R.P., Sulfur-polycyclic aromatic hydrocarbons in tyre pyrolysis oil, Fuel, 74(5), 1995, 736-742., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 95158; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri

201.34 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 95158; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri

201.44 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 95158; Active phase: SE-54; Data type: Lee RI; Authors: Guillen, M.D.; Iglesias, M.J.; Dominguez, A.; Blanco, C.G., Polynuclear aromatic hydrocarbon retention indices on SE-54 stationary phase of the volatile components of a coal tar pitch. Relationships between chromatographic retention and thermal reactivity, J. Chromatogr., 591, 1992, 287-295.) NIST Spectra nist ri

201.29 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 95158; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wise, S.A.; Benner, B.A.; Byrd, G.D.; Chesler, S.N.; Rebbert, R.E.; Schantz, M.M., Determination of polycyclic aromatic hydrocarbons in a coal tar standard reference material, Anal. Chem., 60, 1988, 887-894.) NIST Spectra nist ri

201.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 68 m; Column type: Capillary; Heat rate: 1.5 K/min; CAS no: 95158; Active phase: OV-73; Phase thickness: 0.15 um; Data type: Lee RI; Authors: Arpino, P.J.; Ignatiadis, I.; de Rycke, G., Sulphur-containing polynuclear aromatic hydrocarbons from petroleum. Examination of their possible statistical formation in sediments, J. Chromatogr., 390, 1987, 329-348.) NIST Spectra nist ri

201.84 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

201.43 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 95158; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri

201.47 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 95158; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri

207.63 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 95158; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Lee RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1205 (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: 170 C; CAS no: 95158; Active phase: PONA; Carrier gas: N2; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.; Wang, Z.; Zong, B.; Yang, H., Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminiscence detector, Chin. J. Chromatogr., 22(3), 2004, 216-219.) NIST Spectra nist ri

1165 (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: 30 C; End T: 150 C; CAS no: 95158; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography – Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998.) NIST Spectra nist ri

1168 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; CAS no: 95158; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography – Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998.) NIST Spectra nist ri

1148.6 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 35 0C (5 min) ^ 2.5 0C/min -> 80 0C (15 min) ^ 2 0C/min -> 200 0C (5 min) ^ 1 0C/min -> 250 0C; CAS no: 95158; Active phase: HP-PONA; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Depauw, G.A.; Froment, G.F., Molecular analysis of the sulphur components in a light cycle oil of a catalytic cracking unit by gas chromatography with mass spectrometric and atomic emission detection, J. Chromatogr. A, 761, 1997, 231-247.) NIST Spectra nist ri

1169 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 95158; Active phase: PB-1; Carrier gas: H2; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri

1145 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 35(5)-25^ ->130(4)-25^ ->240(4)-25^ -> 280(7); CAS no: 95158; Active phase: CP Sil 8 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Johansen, S.S.; Hansen, A.B.; Mosbaek, H.; Arvin, E., Method development for trace analysis of heteroaromatic compounds in contaminated groundwater, J. Chromatogr. A, 738, 1996, 295-304., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 95158; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Meat-like flavor generated from thermal interactions of glucose and alliin or deoxyalliin, J. Agric. Food Chem., 42(4), 1994, 1005-1009.) NIST Spectra nist ri

1171.2 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35 – 100 0C at 10 deg/min; 100 – 225 0C at 2 deg/min hold 225 0C for 20 min; CAS no: 95158; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chawla, B.; Di Sanzo, F., Determination of sulfur components in light petroleum streams by high-resolution gas chromatography with chemiluminescence detection, J. Chromatogr., 589, 1992, 271-279.) NIST Spectra nist ri

1159 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 95158; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

1200 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 95158; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

1181.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 95158; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mauriello, G.; Marino, R.; D’Auria, M.; Cerone, G.; Luigi Rana, G., Determination of volatile organic compounds from Truffles via SPME-GC-MS, J. Chromatogr. Sci., 42(6), 2004, 299-305.) NIST Spectra nist ri

1172 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 95158; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri

1180.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; CAS no: 95158; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Andersson, J.T., Gas Chromatographic Retention Indices for All C1- and C2-Alkylated Benzothiophenes and Their Dioxides on Three Different Stationary Phases, J. Chromatogr., 354, 1986, 83-98.) NIST Spectra nist ri

Retention Index (Linear):

1155 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50C(2min)=;(20C/min)=;120C=;(7C/min)=;310C(10min); CAS no: 95158; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

1165 (Program type: Complex; Column… (show more) class: Standard non-polar; Column type: Capillary; Description: 50C (2min) =;20C/min =;160C =; 5C/min =;210C =; 10C/min =;300C; CAS no: 95158; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Oda, J.; Ichikawa, S.; Mori, T., Analysis of polycyclic aromatic hydrocarbons in airborne particulates by capillary GC/MS method with programmed temperature relative retention index, Bunseki Kagaku, 45(9), 1996, 825-835.) NIST Spectra nist ri

1180.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri

1188.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri

1192.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri

1189 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=;(20C/min)=;120C=;(7C/min)=;310C(10min); CAS no: 95158; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

1195 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 95158; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density:	1.2±0.1 g/cm³
Boiling Point:	221.0±9.0 °C at 760 mmHg
Vapour Pressure:	0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization:	43.9±3.0 kJ/mol
Flash Point:	62.0±4.9 °C
Index of Refraction:	1.675
Molar Refractivity:	42.5±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0