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Octylbenzene C₁₄H₂₂ structure – Flashcards

Flashcard maker : Lesly Lloyd

Contents

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

Molecular Formula	C₁₄H₂₂
Average mass	190.324 Da
Density	0.9±0.1 g/cm³
Boiling Point	264.5±3.0 °C at 760 mmHg
Flash Point	107.8±0.0 °C
Molar Refractivity	63.6±0.3 cm³
Polarizability	25.2±0.5 10^-24cm³
Surface Tension	31.1±3.0 dyne/cm
Molar Volume	221.3±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -36 °C Alfa Aesar
  
  -36 °C Jean-Claude Bradley Open Melting Point Dataset 14395, 18265, 8118
  
  -36 °C Alfa Aesar A12138
  
  -36 °C LabNetwork LN00192209
- Experimental Boiling Point:
  
  264-265 °C Alfa Aesar
  
  264-265 °C Alfa Aesar A12138
  
  261-263 °C LabNetwork LN00192209
- Experimental Flash Point:
  
  107 °C Alfa Aesar
  
  107 °C Alfa Aesar
  
  107 °F (41.6667 °C)
  Alfa Aesar A12138
  
  107 °C LabNetwork LN00192209
- Experimental Gravity:
  
  20 g/mL Merck Millipore 3105
  
  20 g/l Merck Millipore 3105, 821006
  
  0.854 g/mL Alfa Aesar A12138
- Experimental Refraction Index:
  
  1.484 Alfa Aesar A12138

Miscellaneous

Appearance:

Not Available Novochemy
[NC-42281]

Safety:

Gas Chromatography

Retention Index (Kovats):

1489 (estimated with error: 55) NIST Spectra mainlib_34755, replib_113879, replib_158297, replib_228244

1456 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Start T: 140 C; CAS no: 2189608; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Beens, J.; Tijssen, R.; Blomberg, J., Prediction of comprehensive two-dimensional gas chromatographic separations. A theoretical and practical exercise, J. Chromatogr. A, 822, 1998, 233-251.) NIST Spectra nist ri

1462 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 145 C; CAS no: 2189608; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Grinberg, A.A.; Tokarev, M.I.; Bigdash, T.V.; Kogan, L.O.; Leont’eva, S.A., Special features of using Kovats retention indices in chromatomass spectrometric analysis, Zh. Anal. Khim., 39(6), 1984, 909-911, In original 1127-1129., 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: 145 C; CAS no: 2189608; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Grinberg, A.A.; Tokarev, M.I.; Bigdash, T.V.; Kogan, L.O.; Leont’eva, S.A., Special features of using Kovats retention indices in chromatomass spectrometric analysis, Zh. Anal. Khim., 39(6), 1984, 909-911, In original 1127-1129.) NIST Spectra nist ri

1451 (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: 2189608; 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

1427 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 95.4 C; CAS no: 2189608; Active phase: Squalane; Data type: Kovats RI; Authors: Sojak, L.; Janak, J.; Rijks, J.A., Capillary gas chromatography of alkylbenzenes. II. Correlations between the structures and methylene group increments and differences in retention indices of isomers, J. Chromatogr., 135, 1977, 71-84.) NIST Spectra nist ri

Retention Index (Lee):

Retention Index (Normal Alkane):

1427 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 2189608; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Bonchev, D.; Mekenjan, Ov.; Protic, G.; Trinajstic, N., Application of Topological Indices to Gas Chromatographic Data: Calculation of the Retention Indices of Isomeric Alkylbenzenes, J. Chromatogr., 176, 1979, 149-156.) NIST Spectra nist ri

1457.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 120 0C ^ 3 0C/min -> 200 0C ^ 30 0C/min -> 300 0C; CAS no: 2189608; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Takada, H.; Ishiwatari, R., Quantification of long-chain alkylbenzenes in environmental samples by silica gel column chromatography and high-resolution gas chromatography, J. Chromatogr., 346, 1985, 281-290.) NIST Spectra nist ri

1709 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 2189608; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri

1723 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 2189608; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri

1738 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 2189608; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri

1752 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 2189608; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri

Retention Index (Linear):

1453 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 2189608; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

1439 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 225 C; CAS no: 2189608; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Beens, J.; Tijssen, R.; Blomberg, J., Prediction of comprehensive two-dimensional gas chromatographic separations. A theoretical and practical exercise, J. Chromatogr. A, 822, 1998, 233-251.) NIST Spectra nist ri

1455.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 2189608; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

1456 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; Start time: 4 min; CAS no: 2189608; Active phase: DB-1; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Peng, C.T.; Hua, R.L.; Maltby, D., Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent, J. Chromatogr., 589, 1992, 231-239.) NIST Spectra nist ri

1454 (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: 2189608; 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

1448.08 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: -30 C; End T: 240 C; CAS no: 2189608; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: 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., 8, 1985, 230-242.) NIST Spectra nist ri

1452.71 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -30 C; End T: 240 C; CAS no: 2189608; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: 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., 8, 1985, 230-242.) NIST Spectra nist ri

1455.83 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: -30 C; End T: 240 C; CAS no: 2189608; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: 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., 8, 1985, 230-242.) NIST Spectra nist ri

1451 (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: 2189608; 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

1461.6 (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: 2189608; 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: 2189608; 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

1466.3 (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; Start time: 5 min; CAS no: 2189608; 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; Start time: 5 min; CAS no: 2189608; 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

1466.5 (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: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 2189608; 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: 2189608; 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

1468.2 (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: 2189608; 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: 2189608; 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

1465.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 333.16 K; CAS no: 2189608; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri

1471.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 393.16 K; CAS no: 2189608; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri

1474.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 333.16 K; CAS no: 2189608; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri

1478.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 393.16 K; CAS no: 2189608; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri

1480.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 333.16 K; CAS no: 2189608; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri

1484.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 393.16 K; CAS no: 2189608; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri

1466.64 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: -30 C; End T: 240 C; CAS no: 2189608; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: 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., 8, 1985, 230-242.) NIST Spectra nist ri

1471.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -30 C; End T: 240 C; CAS no: 2189608; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: 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., 8, 1985, 230-242.) NIST Spectra nist ri

1475.03 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: -30 C; End T: 240 C; CAS no: 2189608; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: 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., 8, 1985, 230-242.) NIST Spectra nist ri

1741 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 2189608; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

1746 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 2189608; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

1721 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 4 min; CAS no: 2189608; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds produced from peanut oil heated with different amounts of cysteine, J. Agric. Food Chem., 42(8), 1994, 1743-1746.) NIST Spectra nist ri

1715 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 4 min; CAS no: 2189608; Active phase: DB-Wax; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T.; Hua, R.L.; Maltby, D., Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent, J. Chromatogr., 589, 1992, 231-239.) NIST Spectra nist ri

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

Density:	0.9±0.1 g/cm³
Boiling Point:	264.5±3.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization:	48.2±0.8 kJ/mol
Flash Point:	107.8±0.0 °C
Index of Refraction:	1.487
Molar Refractivity:	63.6±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	6.40
ACD/LogD (pH 5.5):	6.21
ACD/BCF (pH 5.5):	30961.18
ACD/KOC (pH 5.5):	57031.08
ACD/LogD (pH 7.4):	6.21
ACD/BCF (pH 7.4):	30961.18
ACD/KOC (pH 7.4):	57031.08
Polar Surface Area:	0 Å²
Polarizability:	25.2±0.5 10^-24cm³
Surface Tension:	31.1±3.0 dyne/cm
Molar Volume:	221.3±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) = 5.98

 Log Kow (Exper. database match) = 6.30

 Exper. Ref: Sangster (1993)
 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):

 Boiling Pt (deg C): 264.84 (Adapted Stein & Brown method)

 Melting Pt (deg C): 20.89 (Mean or Weighted MP)

 VP(mm Hg,25 deg C): 0.0125 (Mean VP of Antoine & Grain methods)

 MP (exp database): -36 deg C

 BP (exp database): 264.5 deg C

 VP (exp database): 1.13E-02 mm Hg at 25 deg C
 Water Solubility Estimate from Log Kow (WSKOW v1.41):

 Water Solubility at 25 deg C (mg/L): 0.204

 log Kow used: 6.30 (expkow database)

 no-melting pt equation used

 Water Sol (Exper. database match) = 0.066 mg/L (25 deg C)

 Exper. Ref: WASIK,SP ET AL (1981)
 Water Sol Estimate from Fragments:

 Wat Sol (v1.01 est) = 0.16945 mg/L

 Wat Sol (Exper. database match) = 0.07

 Exper. Ref: WASIK,SP ET AL (1981)
 ECOSAR Class Program (ECOSAR v0.99h):

 Class(es) found:

 Neutral Organics
 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:

 Bond Method : 4.32E-002 atm-m3/mole

 Group Method: 7.05E-002 atm-m3/mole

 Exper Database: 4.29E-02 atm-m3/mole

 Henrys LC [VP/WSol estimate using EPI values]: 1.535E-002 atm-m3/mole
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

 Log Kow used: 6.30 (exp database)

 Log Kaw used: 0.244 (exp database)

 Log Koa (KOAWIN v1.10 estimate): 6.056

 Log Koa (experimental database): None
 Probability of Rapid Biodegradation (BIOWIN v4.10):

 Biowin1 (Linear Model) : 0.9481

 Biowin2 (Non-Linear Model) : 0.9893

 Expert Survey Biodegradation Results:

 Biowin3 (Ultimate Survey Model): 3.0241 (weeks )

 Biowin4 (Primary Survey Model) : 3.7786 (days )

 MITI Biodegradation Probability:

 Biowin5 (MITI Linear Model) : 0.4282

 Biowin6 (MITI Non-Linear Model): 0.5259

 Anaerobic Biodegradation Probability:

 Biowin7 (Anaerobic Linear Model): 0.2140

 Ready Biodegradability Prediction: NO
 Hydrocarbon Biodegradation (BioHCwin v1.01):

 LOG BioHC Half-Life (days) : 1.0947

 BioHC Half-Life (days) : 12.4355
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

 Vapor pressure (liquid/subcooled): 1.51 Pa (0.0113 mm Hg)

 Log Koa (Koawin est ): 6.056

 Kp (particle/gas partition coef. (m3/ug)):

 Mackay model : 1.99E-006

 Octanol/air (Koa) model: 2.79E-007

 Fraction sorbed to airborne particulates (phi):

 Junge-Pankow model : 7.19E-005

 Mackay model : 0.000159

 Octanol/air (Koa) model: 2.23E-005 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

 Hydroxyl Radicals Reaction:

 OVERALL OH Rate Constant = 14.3752 E-12 cm3/molecule-sec

 Half-Life = 0.744 Days (12-hr day; 1.5E6 OH/cm3)

 Half-Life = 8.929 Hrs

 Ozone Reaction:

 No Ozone Reaction Estimation

 Fraction sorbed to airborne particulates (phi): 0.000116 (Junge,Mackay)

 Note: the sorbed fraction may be resistant to atmospheric oxidation
 Soil Adsorption Coefficient (PCKOCWIN v1.66):

 Koc : 2.038E+004

 Log Koc: 4.309 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]

Octylbenzene C₁₄H₂₂ structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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Octylbenzene C14H22 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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Octylbenzene C₁₄H₂₂ structure – Flashcards