ChemSpider 2D Image | Isobutyl formate | C5H10O2

Isobutyl formate

  • Molecular FormulaC5H10O2
  • Average mass102.132 Da
  • Monoisotopic mass102.068077 Da
  • ChemSpider ID10492

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

208-818-1 [EINECS]
2-Methylpropyl formate
2-Methylpropyl methanoate
542-55-2 [RN]
6OCL1KXH0Q
Formiate d'isobutyle [French] [ACD/IUPAC Name]
Formic acid 2-methylpropyl ester
formic acid isobutyl ester
Formic acid, 2-methylpropyl ester [ACD/Index Name]
Formic acid, isobutyl ester
More...

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

158658_ALDRICH [DBID]
AI3-24240 [DBID]
BRN 1738888 [DBID]
FEMA No. 2197 [DBID]
NSC 6968 [DBID]
NSC6968 [DBID]
UN2393 [DBID]
W219703_ALDRICH [DBID]
ZINC01867146 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      718 (estimated with error: 89) NIST Spectra mainlib_107356, replib_1198, replib_228807, replib_285058
      670 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 542552; Active phase: SE-30; Substrate: Celaton (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters, J. Chromatogr., 101, 1974, 103-123., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 542552; Active phase: SE-30; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J-E., Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography, J. Chromatogr., 158, 1978, 43-56.) NIST Spectra nist ri
      660 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 542552; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 1. Simple aliphatic esters, J. Chromatogr., 43, 1969, 33-42.) NIST Spectra nist ri
      642 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 542552; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 542552; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      648 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 542552; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      639 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 70 C; CAS no: 542552; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      670 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 542552; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X.; Feng, C., Correlativity research between topological dyeing index and gas chromatography retention index of fatty esters, J. Petrochem. Univ. (Chinese), 21(1), 2008, 16-20.) NIST Spectra nist ri
      673 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 542552; 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
      955 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 542552; 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: 0.9±0.1 g/cm3
Boiling Point: 99.5±9.0 °C at 760 mmHg
Vapour Pressure: 38.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 10.0±0.0 °C
Index of Refraction: 1.387
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.49
ACD/KOC (pH 5.5): 85.12
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.49
ACD/KOC (pH 7.4): 85.12
Polar Surface Area: 26 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 115.1±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  89.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -95.8 deg C
    BP  (exp database):  98.2 deg C
    VP  (exp database):  4.01E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.035e+004
       log Kow used: 1.23 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.02e+004 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13368 mg/L
    Wat Sol (Exper. database match) =  10200.00
       Exper. Ref:  SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-004  atm-m3/mole
   Group Method:   6.58E-004  atm-m3/mole
   Exper Database: 5.28E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.258E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -1.666  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8731
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9293  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7516
   Biowin6 (MITI Non-Linear Model):   0.9162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7089
 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):  5.35E+003 Pa (40.1 mm Hg)
  Log Koa (Koawin est  ): 2.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-010 
       Octanol/air (Koa) model:  1.93E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-008 
       Mackay model           :  4.49E-008 
       Octanol/air (Koa) model:  1.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5589 E-12 cm3/molecule-sec
      Half-Life =     2.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.26E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.31
      Log Koc:  1.053 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.082E+000  L/mol-sec
  Kb Half-Life at pH 8:      23.823  hours  
  Kb Half-Life at pH 7:       9.926  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.244 (BCF = 1.753)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000528 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.152  hours
    Half-Life from Model Lake :      108.2  hours   (4.509 days)

 Removal In Wastewater Treatment:
    Total removal:              20.41  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.53  percent
    Total to Air:               18.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.4            56.3         1000       
   Water     47.8            360          1000       
   Soil      32.7            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 166 hr




                    

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