4-Hydroxybenzaldehyde C7H6O2 structure

Flashcard maker : Alice Rees

C7H6O2 structure
Molecular FormulaC7H6O2
Average mass122.121 Da
Density1.2±0.1 g/cm3
Boiling Point246.6±13.0 °C at 760 mmHg
Flash Point101.3±12.4 °C
Molar Refractivity34.9±0.3 cm3
Polarizability13.8±0.5 10-24cm3
Surface Tension52.1±3.0 dyne/cm
Molar Volume99.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Spectroscopy
    • Lambda Max:

      330 FooDB FDB010504
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      112-116 °C SynQuest
      117 °C TCI H0198
      112-116 °C (Literature) Indofine
      [026096]
      115-119 °C Alfa Aesar
      114-118 °C Merck Millipore 1570, 804536
      118 °C Jean-Claude Bradley Open Melting Point Dataset 27680
      117 °C Jean-Claude Bradley Open Melting Point Dataset 22512, 5225
      115-119 °C Matrix Scientific
      115-119 °C Alfa Aesar A13580
      115-119 °C Matrix Scientific 090229
      112-116 °C SynQuest 60693, 2615-1-X6
      112-116 °C Oakwood BR1235
      114-118 °C LabNetwork LN00008694
      112-116 °C (Literature) Indofine
      [026096]
      ,
      [026096]
      115-116 °C FooDB FDB010504
    • Experimental Boiling Point:

      191 deg C / 50 mm (308.3169 °C / 760 mmHg)
      Alfa Aesar
      191 ° / 50 mm (308.3169 °C / 760 mmHg)
      Matrix Scientific
      191 °C / 50 mm (308.3169 °C / 760 mmHg)
      Alfa Aesar A13580
      191 °C / 50 mm (308.3169 °C / 760 mmHg)
      Matrix Scientific 090229
      191 °C (Literature) LabNetwork LN00008694
    • Experimental LogP:

      1.392 Vitas-M STK188428
    • Experimental Flash Point:

      174 °C Alfa Aesar
      174 °C Alfa Aesar
      174 °F (78.8889 °C)
      Alfa Aesar A13580
    • Experimental Gravity:

      1.129 g/mL Alfa Aesar A13580
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      117 °C TCI
      117 °C TCI H0198
  • Miscellaneous
    • Appearance:

      Beige powder; vanillic/nutty odour Food and Agriculture Organization of the United Nations 4-Hydroxybenzaldehyde
      Not Available Novochemy
      [NC-29832]
    • Safety:

      20/21/22 Novochemy
      [NC-29832]
      20/21/36/37/39 Novochemy
      [NC-29832]
      26-37 Alfa Aesar A13580
      26-37-60 Alfa Aesar A13580
      36/37/38 Alfa Aesar A13580
      GHS07; GHS09 Novochemy
      [NC-29832]
      H315-H319-H335 Alfa Aesar A13580
      H332; H403 Novochemy
      [NC-29832]
      IRRITANT, AIR SENSITIVE Matrix Scientific 090229
      Irritant/Air Sensitive/Light Sensitive/Store under Argon SynQuest 2615-1-X6, 60693
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13580
      P332+P313; P305+P351+P338 Novochemy
      [NC-29832]
      R36/37/38 SynQuest 2615-1-X6, 60693
      R52/53 Novochemy
      [NC-29832]
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2615-1-X6, 60693
      Warning Alfa Aesar A13580
      Warning Novochemy
      [NC-29832]
      WARNING: Irritates skin & eyes, may injure liver, kidney Alfa Aesar A13580
  • Gas Chromatography
    • Retention Index (Kovats):

      1203 (estimated with error: 89) NIST Spectra mainlib_135511, replib_229910, replib_194160
      1318.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 123080; 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
      1320.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 123080; 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
      1320 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 123080; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 123080; Active phase: SE-30; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382.) NIST Spectra nist ri
      1302 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 123080; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri
      1318 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 123080; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1323 (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: 123080; 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
      1320 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 123080; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, C.-J.; Yue, W.; Li, M.-J., Estimation of chromatographic retention index of chlorinated hydroxybenzaldehyde by correlation indexes, Chem. Ind. Engineering, 23(6), 2006, 486-490.) NIST Spectra nist ri
      1313.5 (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: 4 K/min; Start T: 50 C; End T: 275 C; Start time: 2 min; CAS no: 123080; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ralph, J.; Hatfield, R.D., Pyrolisys-GC-MS Characterization of Forage Materials, J. Agric. Food Chem., 39, 1991, 1426-1437.) NIST Spectra nist ri
    • Retention Index (Linear):

      1311 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 80 C; End T: 250 C; CAS no: 123080; Active phase: SE-30; Substrate: GasChrom Q; Data type: Linear RI; Authors: Staniewski, J., Gas chromatographic analysis of some hydroxyoxime extractants of metals, Chem. Anal. (Warsaw), 36(2), 1991, 325-333.) NIST Spectra nist ri
      1317 (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: 2 K/min; Start T: 40 C; End T: 260 C; End time: 40 min; CAS no: 123080; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Wu, P.; Kuo, M.-C.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound aroma compounds in pineapple (Ananas comosus L. Merr.), J. Agric. Food Chem., 39(1), 1991, 170-172.) NIST Spectra nist ri
      1308 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 14 K/min; Start T: 100 C; CAS no: 123080; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri
      1318 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 123080; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri
      1324 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 123080; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri
      1316 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 123080; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) NIST Spectra nist ri
      2958 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 123080; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamiec, J.; Cejpek, K.; Rossner, J.; Velisek, J., Novel Strecker degradation products of tyrosine and dihydroxyphenylalanine, Czech. J. Food. Sci., 19(1), 2001, 13-18.) 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: 246.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 101.3±12.4 °C
Index of Refraction: 1.618
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 135.12
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.55
ACD/KOC (pH 7.4): 92.28
Polar Surface Area: 37 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 99.5±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) = 1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 567.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 244.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2E-013 (Modified Grain method)
 Subcooled liquid VP: 4.74E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4109
 log Kow used: 1.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2550 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols
 Benzyl Amines
 Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.90E-019 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.808E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.36 (KowWin est)
 Log Kaw used: -16.618 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.978
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8609
 Biowin2 (Non-Linear Model) : 0.8963
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5736 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5573 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1815
 Biowin6 (MITI Non-Linear Model): 0.0442
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4427
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.32E-009 Pa (4.74E-011 mm Hg)
 Log Koa (Koawin est ): 17.978
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 475 
 Octanol/air (Koa) model: 2.33E+005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 112.8885 E-12 cm3/molecule-sec
 Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.137 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.781E+004
 Log Koc: 4.251 

 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 = 0.344 (BCF = 2.208)
 log Kow used: 1.36 (estimated)

 Volatilization from Water:
 Henry LC: 5.9E-019 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.667E+015 hours (6.947E+013 days)
 Half-Life from Model Lake : 1.819E+016 hours (7.579E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.16e-007 2.27 1000 
 Water 35.5 900 1000 
 Soil 64.4 1.8e+003 1000 
 Sediment 0.0837 8.1e+003 0 
 Persistence Time: 1.14e+003 hr




 

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