ChemSpider 2D Image | Benzyl caproate | C13H18O2

Benzyl caproate

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID21852

More details:






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

230-068-9 [EINECS]
6938-45-0 [RN]
Benzyl caproate
Benzyl hexanoate [ACD/IUPAC Name]
Benzyl n-hexanoate
Benzyl-hexanoat [German] [ACD/IUPAC Name]
Hexanoate de benzyle [French] [ACD/IUPAC Name]
Hexanoic acid, phenylmethyl ester [ACD/Index Name]
BenzylHexanoate
EINECS 230-068-9
More...

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

U7PS33DRSK [DBID]
AI3-06077 [DBID]
NSC53964 [DBID]
UNII:U7PS33DRSK [DBID]
UNII-U7PS33DRSK [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1557 (estimated with error: 47) NIST Spectra mainlib_285009, replib_67829
      1531 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 200 C; CAS no: 6938450; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Hartley, H.N.T.; Srisukh, D., Retention increments of aromatic esters, Chromatographia, 17(11), 1983, 589-596., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 6938450; Active phase: SE-30; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1521 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6938450; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1506 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 6938450; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1511 (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: 4 K/min; Start T: 50 C; End T: 230 C; End time: 10 min; Start time: 4 min; CAS no: 6938450; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Forero, M.D.; Quijano, C.E.; Pino, J.A., Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages, Flavour Fragr. J., 24, 2008, 25-30.) NIST Spectra nist ri
      2057 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 6938450; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      2052 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; CAS no: 6938450; Active phase: Supelcowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bassole, I.H.N.; Ouattara, A.S.; Nebie, R.; Ouattara, C.A.T.; Kabore, Z.I.; Traore, S.A., Chemical composition and antibacterial activities of the essential oils of Lippia chevalieri and Lippia multiflora from Burkina Faso, Phytochemistry, 62, 2003, 209-212.) 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: 277.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 105.3±17.1 °C
Index of Refraction: 1.495
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1331.02
ACD/KOC (pH 5.5): 5996.38
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1331.02
ACD/KOC (pH 7.4): 5996.38
Polar Surface Area: 26 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 208.3±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00298  (Modified Grain method)
    Subcooled liquid VP: 0.00429 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):  14.26
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1997 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-005  atm-m3/mole
   Group Method:   6.00E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.672E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -2.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0600
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2039  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6256
   Biowin6 (MITI Non-Linear Model):   0.7738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4483
 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):  0.572 Pa (0.00429 mm Hg)
  Log Koa (Koawin est  ): 6.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E-006 
       Octanol/air (Koa) model:  1.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000419 
       Octanol/air (Koa) model:  0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8378 E-12 cm3/molecule-sec
      Half-Life =     0.987 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1621
      Log Koc:  3.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.098E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.228  days   
  Kb Half-Life at pH 7:       1.047  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.415 (BCF = 259.9)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  6E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      141.6  hours   (5.901 days)
    Half-Life from Model Lake :       1665  hours   (69.39 days)

 Removal In Wastewater Treatment:
    Total removal:              32.58  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.02  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.74            23.7         1000       
   Water     23.1            360          1000       
   Soil      71.9            720          1000       
   Sediment  3.28            3.24e+003    0          
     Persistence Time: 486 hr




                    

Click to predict properties on the Chemicalize site






Advertisement