PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Vanillic acid | C8H8O4

Vanillic acid

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID8155

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

121-34-6 [RN]
204-466-8 [EINECS]
4-Hydroxy-3-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-Hydroxy-3-methoxybenzoic acid [ACD/IUPAC Name]
4-Hydroxy-3-methoxy-benzoic acid
4-hydroxy-m-Anisic acid
Acid, Vanillic
Acide 4-hydroxy-3-méthoxybenzoïque [French] [ACD/IUPAC Name]
Acide vanillique [French]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3988 [DBID]
MFCD00002551 [DBID]
94770_FLUKA [DBID]
AI3-19542 [DBID]
AIDS018089 [DBID]
AIDS-018089 [DBID]
BRN 2208364 [DBID]
C06672 [DBID]
CHEBI:30816 [DBID]
H36001_ALDRICH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white odourless crystals or powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details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. OU Chemical Safety Data (No longer updated) More details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
    • Chemical Class:

      A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. ChEBI CHEBI:30816, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30816
      Hydroxybenzoic acids Phenol-Explorer 414
      Phenolic acids Phenol-Explorer 414
    • 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




                    

Click to predict properties on the Chemicalize site






Advertisement