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Home Page Flashcards Benzoic acid C7H6O2 structure - Flashcards

Benzoic acid C7H6O2 structure – Flashcards

Flashcard maker : Noah Thomson

Molecular Formula C7H6O2
Average mass 122.121 Da
Density 1.2±0.1 g/cm3
Boiling Point 249.3±9.0 °C at 760 mmHg
Flash Point 121.1±0.0 °C
Molar Refractivity 33.2±0.3 cm3
Polarizability 13.2±0.5 10-24cm3
Surface Tension 48.7±3.0 dyne/cm
Molar Volume 102.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Spectroscopy

    • Lambda Max:

      300 FooDB FDB008739
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      125 °C TCI B0062
      121-124 °C Alfa Aesar
      123 °C ONSChallenge 238
      122 °C Oxford University Chemical Safety Data (No longer updated) More details
      122-125 °C Merck Millipore 3819, 822257
      122.5 °C Jean-Claude Bradley Open Melting Point Dataset 27843, 27844, 27845, 27846, 27847, 27848, 27849
      122.35 °C Jean-Claude Bradley Open Melting Point Dataset 27843, 27844, 27845, 27846, 27847, 27848, 27849
      122.4 °C Jean-Claude Bradley Open Melting Point Dataset 17109, 22482, 27843, 27844, 27845, 27846, 27847, 27848, 27849
      123 °C Jean-Claude Bradley Open Melting Point Dataset 13576, 27843, 27844, 27845, 27846, 27847, 27848, 27849, 6452
      122 °C Jean-Claude Bradley Open Melting Point Dataset 13096, 15610, 27843, 27844, 27845, 27846, 27847, 27848, 27849, 8777
      121-124 °C Alfa Aesar A14062, 36230
      121-125 °C SynQuest 2621-1-21
      121-125 °C Oakwood 237766
      123-125 °C LabNetwork LN00195619
      121-125 °C LabNetwork LN00195619
      122 °C FooDB FDB008739

    • Experimental Boiling Point:

      249 °C Alfa Aesar
      249 °C Food and Agriculture Organization of the United Nations Benzoic acid
      249 °C Oxford University Chemical Safety Data (No longer updated) More details
      249 °C Alfa Aesar A14062, 36230
      249 °C SynQuest 2621-1-21
      249 °C Oakwood 237766
      249 °C (Literature) LabNetwork
      249 °C LabNetwork LN00195619
      10 °C / 133 mmHg (58.3573 °C / 760 mmHg)
      FooDB FDB008739

    • Experimental Vapor Pressure:

      10 mmHg SynQuest 2621-1-21

    • Experimental LogP:

      1.87 Egon Willighagen http://dx.doi.org/10.1021/ci050282s

    • Experimental Flash Point:

      121 °C Alfa Aesar
      121 °C Oxford University Chemical Safety Data (No longer updated) More details
      121 °C Alfa Aesar
      121 °F (49.4444 °C)
      Alfa Aesar A14062, 36230
      121 °C SynQuest 2621-1-21
      121 °C Oakwood 237766
      250 °C LabNetwork LN00195619
      121 °C LabNetwork LN00195619

    • Experimental Gravity:

      1.32 g/mL Alfa Aesar A14062, 36230
      1.32 g/mL SynQuest 2621-1-21

    • Experimental Solubility:

      -1.55 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      125 °C TCI
      124 °C TCI
      125 °C TCI B0062
      124 °C TCI B2635
  • Miscellaneous

    • Appearance:

      white crystal scales or needles with a faint urine, almond odour Food and Agriculture Organization of the United Nations Benzoic acid
      white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. Incompatible with strong bases, strong oxidizing agents, alkalies. Oxford University Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 2350 mg kg-1, ORL-MUS LD50 2370 mg kg-1, IPR-MUS LD50 1460 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      22-37-41 Alfa Aesar 36230, A14062
      26-36/39-60 Alfa Aesar 36230, A14062
      CAUTION: May be harmful if swallowed Alfa Aesar 36230
      Danger Alfa Aesar 36230, A14062
      H318-H302-H335 Alfa Aesar 36230, A14062
      Harmful SynQuest 2621-1-21, 85674
      Harmful/Irritant/Corrosive SynQuest 2621-1-21
      IRRITANT Matrix Scientific 097905
      P280f-P305+P351+P338 Alfa Aesar 36230, A14062
      R37,R41 SynQuest 2621-1-21
      S26,S39 SynQuest 2621-1-21
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar 36230, A14062
      Xn Abblis Chemicals AB1002068

    • Target Organs:

      Antifungal TargetMol T0833

    • Therapeutical Effect:

      antifungal Microsource
      [01503001]

    • Drug Status:

      USP, JAN Microsource
      [01503001]

    • Compound Source:

      synthetic Microsource
      [01503001]

    • Bio Activity:

      Microbiology & Virology TargetMol T0833
      Others TargetMol T0833
  • Gas Chromatography

    • Retention Index (Kovats):

      1150 (estimated with error: 51) NIST Spectra mainlib_290514, replib_220828, replib_227847, replib_379405
      1159 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C=>5C/min =>220C (5min) =>3C/min =>245C(5min); CAS no: 65850; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Khan, M.; Verma, S.C.; Srivastava, S.K.; Shawl, A.S.; Syamsundar, K.V.; Khanuja, S.P.S.; Kumar, T., Essential oil composition of Taxus wallichiana Zucc. from the Northern Himalayan region of India, Flavour Fragr. J., 21, 2006, 772-775.) NIST Spectra nist ri
      1193 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) =>3C/min =>160C =>10C/min =>200C; CAS no: 65850; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Alissandrakis E.; Tarantilis P.A.; Harizanis P.C.; Polissiou M., Comparison of the volatile composition in thyme honeys from several origins in Greece, J. Agric. Food Chem., 55, 2007, 8152-8157.) NIST Spectra nist ri

    • Retention Index (Lee):

      196.52 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 65850; Active phase: Polydimethyl siloxanes; Data type: Lee RI; Authors: Eckel, W.P.; Kind, T., Use of boiling point-Lee retention index correlation for rapid review of gas chromatography-mass spectrometry data, Anal. Chim. Acta., 494, 2003, 235-243.) NIST Spectra nist ri
      200.65 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 65850; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri
      202.69 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 65850; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri
      195.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 65850; 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
      193.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 65850; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      199.2 (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: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 65850; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
      196.5 (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: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 65850; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1160 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 65850; Active phase: CB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kannaste, A.; Vongvanich, N.; Borg-Karlson, A.-K., Infestation by a Nalepella species induces emissions of alpha- and beta-farnesenes, (-)-linalool and aromatic compounds in Norway spruce clones of different susceptibility to the large pine weevil, Anthropod-Plant Interactions, 2, 2008, 31-41.) NIST Spectra nist ri
      1165 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 4 0C/min -> 180 0C ^ 20 0C/min -> 220 0C (1 min); CAS no: 65850; Active phase: CB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kannaste, A.; Vongvanich, N.; Borg-Karlson, A.-K., Infestation by a Nalepella species induces emissions of alpha- and beta-farnesenes, (-)-linalool and aromatic compounds in Norway spruce clones of different susceptibility to the large pine weevil, Anthropod-Plant Interactions, 2, 2008, 31-41.) NIST Spectra nist ri
      1131 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 4 min; CAS no: 65850; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Volatile constituents of benzoin gums: Siam and Sumatra, part 2. Study of headspace sampling methods, Flavour Fragr. J., 21, 2006, 59-67.) NIST Spectra nist ri
      1164 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 4 min; CAS no: 65850; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Volatile constituents of benzoin gums: Siam and Sumatra, part 2. Study of headspace sampling methods, Flavour Fragr. J., 21, 2006, 59-67.) NIST Spectra nist ri
      1148 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 4 min; CAS no: 65850; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 54, 2006, 8848-8854.) NIST Spectra nist ri
      1200 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 120 min; CAS no: 65850; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 54, 2006, 8848-8854.) NIST Spectra nist ri
      1214 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 65850; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Data type: Normal alkane RI; Authors: Dohou, N.; Yamni, K.; Badoc, A.; Tahrouch, S.; Idrissi Hassani, L.M.; Bessiere, J.-M., Composes volatils de Thymelaea lythroides, endemique, ibero-marocaine, Bull. Soc. Pharm. Bordeaux, 144, 2005, 63-70.) NIST Spectra nist ri
      1161 (Program type: Ramp; Column cl… (show more) ass: 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: 200 C; CAS no: 65850; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nyegue, M.A.; Belinga-Ndoye, C.F.; Amvam Zollo, P.H.; Agnaniet, H.; Menut, C.; Bessiere, J.M., Aromatic plants of tropical central Africa. Part L. Volatile components of Clerodendrum buchholzii Gurke from Cameroon, Flavour Fragr. J., 20, 2005, 321-323.) NIST Spectra nist ri
      1152 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 65850; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1138 (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: 2 K/min; Start T: 60 C; End T: 220 C; End time: 45 min; CAS no: 65850; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C., Volatile constituents of benzoin gums: Siam and Sumatra. Part 1., Flavour Fragr. J., 18, 2003, 328-333.) NIST Spectra nist ri
      1197 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 65850; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; Start time: 2 min; CAS no: 65850; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.13 um; Data type: Normal alkane RI; Authors: Rapior, S.; Konska, G.; Guillot, J.; Andary, C.; Bessiere, J.-M., Volatile composition of Laetiporus sulphureus, Cryptogamie, Mycol., 21(1), 2000, 67-72.) NIST Spectra nist ri
      1155 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min => 85C => 1C/min =>145C => 3C/min =>250C; CAS no: 65850; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Guyot, C.; Scheirman, V.; Collin, S., Floral origin markers of heather honeys: Calluna vulgaris and Erica arborea, Food Chem., 64, 1999, 3-11.) NIST Spectra nist ri
      1210 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; CAS no: 65850; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou T.; Pelissier, Y.; Bessiere, J.-M., The anise-like odor of Clitocybe odora, Lentinellus cochleatus and Agaricus essettei, Mycologia, 94(3), 2002, 373-376., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; CAS no: 65850; Active phase: Optima 1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fons, F.; Rapior, S.; Gargadennec, A.; Andary, C.; Bessiere, J.-M., Volatile components of Plantago lanceolata (Plantaginaceae), Acta bot. Gallica, 145(4), 1998, 265-269.) NIST Spectra nist ri
      1135 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min=>85C=>1C/min=>145C=>3C/min=>250C; CAS no: 65850; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S., Floral origin markers of chestnut and lime tree honeys, J. Agric. Food Chem., 46, 1998, 625-633.) NIST Spectra nist ri
      1167 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; CAS no: 65850; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E.; Lavin, E.H., Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.), J. Agric. Food Chem., 46(2), 1998, 611-615.) NIST Spectra nist ri
      1170 (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: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 65850; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E.; Lavin, E.H., Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.), J. Agric. Food Chem., 46(2), 1998, 611-615.) NIST Spectra nist ri
      1143 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 200 C; End time: 20 min; Start time: 25 min; CAS no: 65850; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Buttery, R.G.; Stern, D.J.; Ling, L.C., Studies on flavor volatiles of some sweet corn products, J. Agric. Food Chem., 42(3), 1994, 791-795.) NIST Spectra nist ri
      1163 (Program type: Complex; Column

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