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ChemSpider 2D Image | Citric acid | C6H8O7

Citric acid

  • Molecular FormulaC6H8O7
  • Average mass192.124 Da
  • Monoisotopic mass192.027008 Da
  • ChemSpider ID305

More details:



Featured data source



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

1,2,3-Propanetricarboxylic acid, 2-hydroxy- [ACD/Index Name]
222-536-6 [EINECS]
77-92-9 [RN]
Acide citrique [French] [ACD/IUPAC Name]
Acido citrico [Italian]
Ácido cítrico [Spanish]
b-Hydroxytricarballylic Acid
Citric acid [ACD/IUPAC Name] [Wiki]
Citroenzuur [Dutch]
More...

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

2306 [DBID]
CHEBI:30769 [DBID]
UNII:XF417D3PSL [DBID]
XF417D3PSL [DBID]
240621_ALDRICH [DBID]
251275_SIAL [DBID]
27109_RIEDEL [DBID]
27485_FLUKA [DBID]
27487_FLUKA [DBID]
27488_FLUKA [DBID]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 309.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.8±6.0 kJ/mol
Flash Point: 155.2±24.4 °C
Index of Refraction: 1.575
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.72
ACD/LogD (pH 5.5): -6.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 104.0±3.0 dyne/cm
Molar Volume: 109.0±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) =  -1.67
    Log Kow (Exper. database match) =  -1.64
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-009  (Modified Grain method)
    MP  (exp database):  153 deg C
    Subcooled liquid VP: 1.14E-007 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: -1.64 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.92e+005 mg/L (20 deg C)
        Exper. Ref:  TOXICOLOGY DATA BASE
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  592000.00
       Exper. Ref:  TOXICOLOGY DATA BASE
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.64  (exp database)
  Log Kaw used:  -15.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6902
   Biowin2 (Non-Linear Model)     :   0.6193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6563  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5738  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8505
   Biowin6 (MITI Non-Linear Model):   0.8377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1142
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  16.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0238 E-12 cm3/molecule-sec
      Half-Life =     1.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (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: -1.64 (expkow database)

 Volatilization from Water:
    Henry LC:  8.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.742E+013  hours   (4.059E+012 days)
    Half-Life from Model Lake : 1.063E+015  hours   (4.428E+013 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       2.05e-009       36.6         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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