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Home Page Flashcards 2-Acetylphenol C8H8O2 structure - Flashcards

2-Acetylphenol C8H8O2 structure – Flashcards

Flashcard maker : Dennis Jennings

C8H8O2 structure
Molecular Formula C8H8O2
Average mass 136.148 Da
Density 1.1±0.1 g/cm3
Boiling Point 218.4±13.0 °C at 760 mmHg
Flash Point 87.5±12.4 °C
Molar Refractivity 38.2±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 44.0±3.0 dyne/cm
Molar Volume 119.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      3-6 °C SynQuest
      6 °C TCI H0192
      3-6 °C Alfa Aesar
      5 °C Jean-Claude Bradley Open Melting Point Dataset 2732, 26734
      3-6 °C Alfa Aesar A12550
      3-6 °C SynQuest 61260, 2620-1-X2
      3-6 °C LabNetwork LN00007990
      4-6 °C FooDB FDB010500

    • Experimental Boiling Point:

      215-220 °C Food and Agriculture Organization of the United Nations 2′-Hydroxyacetophenone
      218 °C Alfa Aesar A12550
      90-92 °C / 10 mmHg (237.8501-240.5897 °C / 760 mmHg)
      SynQuest 61260, 2620-1-X2
      17 °C / 106 mmHg (72.7747 °C / 760 mmHg)
      FooDB FDB010500

    • Experimental LogP:

      1.964 Vitas-M STL163508

    • Experimental Flash Point:

      106 °C Alfa Aesar
      106 °F (41.1111 °C)
      Alfa Aesar A12550
      106 °C SynQuest 61260, 2620-1-X2
      230 °C LabNetwork LN00007990

    • Experimental Gravity:

      20 g/mL Merck Millipore 1551
      20 g/l Merck Millipore 1551, 804310
      1.13 g/mL Alfa Aesar A12550
      1.13 g/mL SynQuest 2620-1-X2

    • Experimental Refraction Index:

      1.5584 Alfa Aesar A12550
      1.556-1.56 Food and Agriculture Organization of the United Nations 2′-Hydroxyacetophenone
      1.56 SynQuest 61260, 2620-1-X2
      20 FooDB FDB010500
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      6 °C TCI
      6 °C TCI H0192
  • Miscellaneous

    • Appearance:

      Colourless liquid Food and Agriculture Organization of the United Nations 2′-Hydroxyacetophenone

    • Safety:

      26-37 Alfa Aesar A12550
      36/37/38 Alfa Aesar A12550
      GHS07 Biosynth W-108529
      H315; H319; H335 Biosynth W-108529
      H315-H319-H335 Alfa Aesar A12550
      IRRITANT Matrix Scientific 075010
      Irritant SynQuest 2620-1-X2, 61260
      P261; P305+P351+P338 Biosynth W-108529
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12550
      Warning Alfa Aesar A12550
      Warning Biosynth W-108529
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12550
  • Gas Chromatography

    • Retention Index (Kovats):

      1250 (estimated with error: 89) NIST Spectra mainlib_227892, replib_21053, replib_63830, replib_288831
      1135.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 120 C; CAS no: 118934; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1139.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 130 C; CAS no: 118934; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1152.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 118934; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1162.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 118934; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      1158 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 190 C; CAS no: 118934; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Abraham, F., Demonstration of intermolecular and intramolecular hydrogen bonding by gas chromatographic measurements, J. Chromatogr., 440, 1988, 329-332.) NIST Spectra nist ri
      1140 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 118934; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of Castanopsis flower, J. Agric. Food Chem., 27(4), 1979, 847-850.) NIST Spectra nist ri
      1144 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 118934; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of Castanopsis flower, J. Agric. Food Chem., 27(4), 1979, 847-850.) NIST Spectra nist ri
      1709 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 118934; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of Castanopsis flower, J. Agric. Food Chem., 27(4), 1979, 847-850.) NIST Spectra nist ri
      1714 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 118934; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of Castanopsis flower, J. Agric. Food Chem., 27(4), 1979, 847-850.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1136 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 118934; Active phase: OV-101; Data type: Normal alkane RI; Authors: Ebrahimi, P.; Hadjmohammadi, M.R., Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN, QSAR Comb. Sci., , 2006, 836-845.) NIST Spectra nist ri
      1165 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; End time: 15 min; Start time: 2 min; CAS no: 118934; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Mastelic, J.; Jerkovic, I.; Mesic, M., Volatile constituents from flowers, leaves, bark and wood of Prunus mahaleb L., Flavour Fragr. J., 21, 2006, 306-313.) NIST Spectra nist ri
      1167 (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: 5 K/min; Start T: 70 C; End T: 290 C; End time: 10 min; CAS no: 118934; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Radulovic, N.S.; Blagojevic, P.D.; Palic, R.M.; Zlatkovic, B.K.; Stevanovic, B.M., Volatiles from vegetative organs of the paleoendemic resurrection plants Ramonda serbica Panc. and Ramonda nathaliae Panc. at Petrov, J. Serb. Chem. Soc., 74(1), 2009, 35-44.) NIST Spectra nist ri
      1158.5 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 118934; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri
      1747 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; End time: 15 min; Start time: 4 min; CAS no: 118934; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Mastelic, J.; Jerkovic, I.; Mesic, M., Volatile constituents from flowers, leaves, bark and wood of Prunus mahaleb L., Flavour Fragr. J., 21, 2006, 306-313.) NIST Spectra nist ri
      1709 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 170 C; CAS no: 118934; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of the chestnut flower, J. Agric. Food Chem., 28, 1980, 82-84.) NIST Spectra nist ri
      1714 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 170 C; CAS no: 118934; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of the chestnut flower, J. Agric. Food Chem., 28, 1980, 82-84.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 218.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 87.5±12.4 °C
Index of Refraction: 1.552
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.69
ACD/KOC (pH 5.5): 314.81
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.65
ACD/KOC (pH 7.4): 314.28
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 119.4±3.0 cm3

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