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Home Page Flashcards Vanillic acid C8H8O4 structure - Flashcards

Vanillic acid C8H8O4 structure – Flashcards

Flashcard maker : Rae Jordan
Molecular Formula C8H8O4
Average mass 168.147 Da
Density 1.4±0.1 g/cm3
Boiling Point 353.4±27.0 °C at 760 mmHg
Flash Point 149.4±17.2 °C
Molar Refractivity 41.7±0.3 cm3
Polarizability 16.5±0.5 10-24cm3
Surface Tension 56.5±3.0 dyne/cm
Molar Volume 124.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      210 °C TCI V0017
      208-210 °C (Literature) Indofine
      [01-909]
      210-218 °C Alfa Aesar
      210-213 °C Oxford University Chemical Safety Data (No longer updated) More details
      208-212 °C Merck Millipore 4672, 841025
      211.5 °C Jean-Claude Bradley Open Melting Point Dataset 15468, 20238
      214 °C Jean-Claude Bradley Open Melting Point Dataset 8722
      210-218 °C Alfa Aesar A12074
      210-212 °C Oakwood 075247
      209 °C Biosynth Q-201921
      210-213 °C LabNetwork LN00174810
      208-210 °C (Literature) Indofine
      [01-909]
      ,
      [01-909]
      210 °C FooDB FDB000846

    • Experimental LogP:

      1.334 Vitas-M STL163472

    • Experimental Flash Point:

      149.5 °C Biosynth Q-201921

    • Experimental Gravity:

      149.5 g/mL Biosynth Q-201921

    • Experimental Solubility:

      -2.05 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      210 °C TCI
      210 °C TCI V0017
  • Miscellaneous

    • Appearance:

      white odourless crystals or powder Oxford University Chemical Safety Data (No longer updated) More details

    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      26-37 Alfa Aesar A12074
      36/37/38 Alfa Aesar A12074
      GHS07 Biosynth Q-201921
      H315; H319; H335 Biosynth Q-201921
      H315-H319-H335 Alfa Aesar A12074
      IRRITANT Matrix Scientific 073998
      Irritant SynQuest 2629-1-20
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201921
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12074
      Warning Alfa Aesar A12074
      Warning Biosynth Q-201921
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12074
      Xi Abblis Chemicals AB1002076

    • Compound Source:

      Alibertia macrophylla (Rubiaceae) Susan Richardson
      [Structure found on ChemSpider, confirmed from The Merck Index Online, ChEBI and ChEMBL]
      Isolated from a plant Susan Richardson
      [Structure found on ChemSpider, confirmed from The Merck Index Online, ChEBI and ChEMBL]
  • Gas Chromatography

    • Retention Index (Kovats):

      1560 (estimated with error: 89) NIST Spectra mainlib_233992, replib_135427, replib_6514

    • Retention Index (Normal Alkane):

      1620 (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: 121346; 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
      1608 (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: 121346; 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.) NIST Spectra nist ri
      1613.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 4 0C/min -> 240 0C ^ 39 0C/min -> 280 0C; CAS no: 121346; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Faix, O.; Meier, D.; Fortmann, I., Thermal degradation products of wood. Gas chromatographic separation and mass spectrometric characterization of monomeric lignin derived products, Holz Roh- Werkst., 48, 1990, 281-285.) NIST Spectra nist ri
      1627.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 180 0C (4 min) ^ 4 0C/min -> 200 0C (2 min) ^ 5 oC/min -> 230 0C; CAS no: 121346; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Fritz, J.O.; Moore, K.J., Separation and quantification of lignin-derived phenolic monomers using high-resolution gas chromatography, J. Agric. Food Chem., 35(5), 1987, 710-713.) NIST Spectra nist ri
      1570 (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: 250 C; CAS no: 121346; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guntert, M.; Rapp, A.; Takeoka, G.R.; Jennings, W., HRGC and HRGC-MS applied to wine constituents of lower volatility, Z. Lebensm. Unters. Forsch., 182(3), 1986, 200-204.) NIST Spectra nist ri

    • Retention Index (Linear):

      1592 (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: 35 C; End T: 270 C; End time: 20 min; CAS no: 121346; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alves, R.J.V.; Pinto, A.C.; da Costa, A.V.M.; Rezende, C.M., Zizyphus mauritiana Lam. (Rhamnaceae) and the chemical composition of its floral fecal odor, J. Braz. Chem. Soc., 16(3B), 2005, 654-656.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 353.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 149.4±17.2 °C
Index of Refraction: 1.586
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.28
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 124.4±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) = 1.22
 Log Kow (Exper. database match) = 1.43
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 326.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 117.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.48E-006 (Modified Grain method)
 MP (exp database): 211.5 deg C
 Subcooled liquid VP: 0.000142 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): 3770
 log Kow used: 1.43 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1500 mg/L (14 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2791.1 mg/L
 Wat Sol (Exper. database match) = 1500.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.67E-013 atm-m3/mole
 Group Method: 4.55E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.686E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.43 (exp database)
 Log Kaw used: -10.564 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.994
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0921
 Biowin2 (Non-Linear Model) : 0.9980
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9137 (weeks )
 Biowin4 (Primary Survey Model) : 3.7297 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8734
 Biowin6 (MITI Non-Linear Model): 0.9095
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9945
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0189 Pa (0.000142 mm Hg)
 Log Koa (Koawin est ): 11.994
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000158 
 Octanol/air (Koa) model: 0.242 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00569 
 Mackay model : 0.0125 
 Octanol/air (Koa) model: 0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.1639 E-12 cm3/molecule-sec
 Half-Life = 0.879 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.552 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 17.05
 Log Koc: 1.232 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 1.43 (expkow database)

 Volatilization from Water:
 Henry LC: 4.55E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.669E+008 hours (6.952E+006 days)
 Half-Life from Model Lake : 1.82E+009 hours (7.585E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.95 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.86 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 0.000103 21.1 1000 
 Water 30 360 1000 
 Soil 69.9 720 1000 
 Sediment 0.0689 3.24e+003 0 
 Persistence Time: 645 hr
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