ChemSpider 2D Image | Vitamin C | C6H8O6

Vitamin C

  • Molecular FormulaC6H8O6
  • Average mass176.124 Da
  • Monoisotopic mass176.032089 Da
  • ChemSpider ID10189562
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

Ascorbic acid [INN] [Wiki]
Vitamin C [Wiki]
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3,4-dihydroxy-2(5H)-furanon
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3,4-dihydroxy-2(5H)-furanon [German] [ACD/IUPAC Name]
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3,4-dihydroxy-2(5H)-furanone [ACD/IUPAC Name]
(5R)-5-[(1S)-1,2-Dihydroxyéthyl]-3,4-dihydroxy-2(5H)-furanone
(5R)-5-[(1S)-1,2-Dihydroxyéthyl]-3,4-dihydroxy-2(5H)-furanone [French] [ACD/IUPAC Name]
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one
200-066-2 [EINECS]
4-18-00-03038 [Beilstein]
More...

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

255564_SIAL [DBID]
33034_RIEDEL [DBID]
47863_SUPELCO [DBID]
95209_FLUKA [DBID]
95210_FLUKA [DBID]
95212_FLUKA [DBID]
A0278_SIGMA [DBID]
A2174_SIGMA [DBID]
A2218_SIGMA [DBID]
A2343_SIGMA [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white to light yellow crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. May be weakly light or air sensitive. Incompatible with oxidizing agents,alkalies, iron, copper. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 11900 mg kg-1, ORL-MUS LD50 3367 mg kg-1, IVN-MUS LD50 518 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      0 Alfa Aesar 23269
      IRRITANT Matrix Scientific 097771
      None. Oxford University Chemical Safety Data (No longer updated) More details
      See enclosed literature for hazard information Alfa Aesar 23269
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar 11188, 36237, A15613
    • Bio Activity:

      Ascorbic acid is a naturally occurring organic compound with antioxidant properties. MedChem Express
      Ascorbic acid is a naturally occurring organic compound with antioxidant properties.; Target: Others; Ascorbic acid is a naturally occurring organic compound with antioxidant properties. MedChem Express HY-B0166
      Ascorbic acid is a naturally occurring organic compound with antioxidant properties.;Target: Ascorbic acid is a naturally occurring organic compound with antioxidant properties. It is a white solid, but impure samples can appear yellowish. It dissolves well in water to give mildly acidic solutions. Ascorbic acid is one form (vitamer) of vitamin C. It was originally called L-hexuronic acid, but when it was found to have vitamin C activity in animals (vitamin C being defined as a vitamin activity, not then a specific substance), the suggestion was made to rename L-hexuronic acid. The new name for L-hexuronic acid is derived from a- (meaning no) and scorbutus (scurvy), the disease caused by a deficiency of vitamin C. Because it is derived from glucose, many animals are able to produce it, but humans require it as part of their nutrition. Other vertebrates lacking the ability to produce ascorbic acid include other primates, guinea pigs, teleost fishes, bats, and birds, all MedChem Express HY-B0166
      Enhances the generation of iPSCs; increases reprogramming efficiency Tocris Bioscience 4055
      Inhibitor of Cav3.2 channels (IC50 = 6.5 ?M); displays no effect on Cav3.1 or Cav3.3 channels heterologously expressed in HEK 293 cells. Also enhances the generation of induced pluripotent stem cells (iPSCs) from mouse and human somatic cells by increasing reprogramming efficiency. Naturally occurring antioxidant. Tocris Bioscience 4055
      Others MedChem Express HY-B0166

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

Density: 2.0±0.1 g/cm3
Boiling Point: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.8±6.0 kJ/mol
Flash Point: 238.2±23.6 °C
Index of Refraction: 1.711
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.41
ACD/LogD (pH 5.5): -3.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 140.6±3.0 dyne/cm
Molar Volume: 90.1±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) =  -1.88
    Log Kow (Exper. database match) =  -1.85
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-010  (Modified Grain method)
    MP  (exp database):  168.5 deg C
    Subcooled liquid VP: 5.4E-009 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):  1e+006
       log Kow used: -1.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4e+005 mg/L (40 deg C)
        Exper. Ref:  MERCK INDEX (1996)
     Water Sol (Exper. database match) =  4e+005 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  400000.00
       Exper. Ref:  MERCK INDEX (1996)
    Wat Sol (Exper. database match) =  400000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.148E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (exp database)
  Log Kaw used:  -5.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4728
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5900  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3404  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1876
   Biowin6 (MITI Non-Linear Model):   0.9838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4386
 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):  7.2E-007 Pa (5.4E-009 mm Hg)
  Log Koa (Koawin est  ): 3.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  2.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1.67E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7969 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.300 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.85 (expkow database)

 Volatilization from Water:
    Henry LC:  4.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.909E+004  hours   (795.5 days)
    Half-Life from Model Lake : 2.084E+005  hours   (8683 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.618           3.87         1000       
   Water     41.8            208          1000       
   Soil      57.5            416          1000       
   Sediment  0.0723          1.87e+003    0          
     Persistence Time: 254 hr




                    

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