ChemSpider 2D Image | Sorbic acid | C6H8O2

Sorbic acid

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID558605
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(2E,4E)-2,4-Hexadienoic acid [ACD/IUPAC Name]
(2E,4E)-2,4-Hexadiensäure [German] [ACD/IUPAC Name]
(2E,4E)hexa-2,4-dienoic acid
(2E,4E)-hexa-2,4-dienoic acid
(E,E)-2,4-Hexadienoic acid
110-44-1 [RN]
2,4-Hexadienoic acid, (2E,4E)- [ACD/Index Name]
2,4-Hexadienoic acid, (E,E)-
Acide (2E,4E)-2,4-hexadiénoïque [French] [ACD/IUPAC Name]
Sorbic acid [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

47845_SUPELCO [DBID]
82070_FLUKA [DBID]
AI3-14851 [DBID]
AIDS017601 [DBID]
AIDS-017601 [DBID]
Caswell No. 801 [DBID]
CCRIS 5748 [DBID]
E 200 [DBID]
EPA Pesticide Chemical Code 075901 [DBID]
HSDB 590 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
      White, free-flowing powder Food and Agriculture Organization of the United Nations (2E,4E)-Hexa-2,4-dienoic acid
    • Stability:

      Material saturated with this acid may ignite spontaneously. Incompatiblewith strong oxidizing agents. May be light sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 7360 mg kg-1, IVN-MUS LD50 2820 mg kg-1, SCU-MUS LD50 2820 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A16196
      36/37/38 Alfa Aesar A16196
      H315-H319-H335 Alfa Aesar A16196
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A16196
      Warning Alfa Aesar A16196
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A16196
  • Gas Chromatography
    • Retention Index (Kovats):

      990 (estimated with error: 51) NIST Spectra mainlib_227554, replib_153625, replib_250157, replib_291071
    • Retention Index (Normal Alkane):

      1074.3 (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(1min)=>5C/min=>180C=>10C/min=>220C(2min); CAS no: 110441; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Dagher, C.; Sandra, P.; Kallithraka, S.; Verhe, R.; de Kimpe, N., Flavour analysis of Greek white wine by solid-phase microextraction-capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 985, 2003, 233-246.) NIST Spectra nist ri
      1075.7 (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(1min)=>5C/min=>180C=>10C/min=>220C(2min); CAS no: 110441; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Dagher, C.; Sandra, P.; Kallithraka, S.; Verhe, R.; de Kimpe, N., Flavour analysis of Greek white wine by solid-phase microextraction-capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 985, 2003, 233-246.) NIST Spectra nist ri
      2150 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; Start time: 4 min; CAS no: 110441; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimoda, M.; Shiratsuchi, H.; Minegishi, Y.; Osajima, Y., Flavor deterioration of nonfermented coarse-cut sausage during storage. Flavor as a factor of quality for nonfermented sausage. 2, J. Agric. Food Chem., 41(6), 1993, 946-950.) NIST Spectra nist ri
    • Retention Index (Linear):

      2150 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 30 min; Start time: 4 min; CAS no: 110441; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 41(4), 1993, 647-652.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 233.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 51.7±6.0 kJ/mol
Flash Point: 139.9±9.6 °C
Index of Refraction: 1.488
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.91
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 109.4±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) =  1.62
    Log Kow (Exper. database match) =  1.33
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00987  (Modified Grain method)
    MP  (exp database):  134.5 deg C
    Subcooled liquid VP: 0.124 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):  1.944e+004
       log Kow used: 1.33 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1910 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9636 mg/L
    Wat Sol (Exper. database match) =  1910.00
       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 :   5.72E-007  atm-m3/mole
   Group Method:   4.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.491E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (exp database)
  Log Kaw used:  -4.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8753
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6143  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3406  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5849
   Biowin6 (MITI Non-Linear Model):   0.6357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3315
 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):  16.5 Pa (0.124 mm Hg)
  Log Koa (Koawin est  ): 5.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-007 
       Octanol/air (Koa) model:  2.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-006 
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  1.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3560 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.532
      Log Koc:  0.877 

 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: 1.33 (expkow database)

 Volatilization from Water:
    Henry LC:  4.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.243E+004  hours   (517.7 days)
    Half-Life from Model Lake : 1.356E+005  hours   (5652 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.381           2.58         1000       
   Water     36              208          1000       
   Soil      63.6            416          1000       
   Sediment  0.0741          1.87e+003    0          
     Persistence Time: 272 hr




                    

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