ChemSpider 2D Image | Cyclohexyl formate | C7H12O2

Cyclohexyl formate

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID19176

More details:






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

224-415-3 [EINECS]
4351-54-6 [RN]
Cyclohexanol, formate
Cyclohexyl formate [ACD/IUPAC Name]
Cyclohexylformiat [German] [ACD/IUPAC Name]
Formiate de cyclohexyle [French] [ACD/IUPAC Name]
Formic acid, cyclohexyl ester [ACD/Index Name]
[4351-54-6]
Cyclohexyl ester of formic acid
cyclohexyl methanoate
More...

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

ESO2F2836U [DBID]
AI3-30436 [DBID]
FEMA No. 2353 [DBID]
NSC 11766 [DBID]
NSC11766 [DBID]
UNII:ESO2F2836U [DBID]
UNII-ESO2F2836U [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1045 (estimated with error: 89) NIST Spectra mainlib_2733, replib_152554, replib_285139
    • Retention Index (Normal Alkane):

      951 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4351546; 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
      1304 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30 0C (5 min) ^ 5 0C/min -> 100 0C (5 min) ^ 1 0C/min -> 130 0C ^ 10 0C/min -> 195 0C (45 min); CAS no: 4351546; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M. deS.; Ferreira, D.DaS.; Navarro, D.M.A.F., Flavor biogeneration in Mangaba (Hancornia speciosa Gomes) fruit, BioEng. Campinas, 1(1), 2007, 25-31.) NIST Spectra nist ri
      1305 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 4351546; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 166.4±7.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 53.3±15.6 °C
Index of Refraction: 1.444
Molar Refractivity: 34.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.80
ACD/KOC (pH 5.5): 262.22
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.80
ACD/KOC (pH 7.4): 262.22
Polar Surface Area: 26 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 31.6±5.0 dyne/cm
Molar Volume: 129.9±5.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  163 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1518
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5624.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-004  atm-m3/mole
   Group Method:   2.08E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.422E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -1.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8607
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7856
   Biowin6 (MITI Non-Linear Model):   0.9109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4473
 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):  264 Pa (1.98 mm Hg)
  Log Koa (Koawin est  ): 3.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  1.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-007 
       Mackay model           :  9.09E-007 
       Octanol/air (Koa) model:  1.39E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7613 E-12 cm3/molecule-sec
      Half-Life =     0.909 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.89
      Log Koc:  1.671 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.697E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.170  days   
  Kb Half-Life at pH 7:      21.696  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.913 (BCF = 8.193)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.342  hours
    Half-Life from Model Lake :      142.3  hours   (5.929 days)

 Removal In Wastewater Treatment:
    Total removal:              11.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                9.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.38            21.8         1000       
   Water     30.2            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 299 hr




                    

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