Isobutyl formate C5H10O2 structure

Flashcard maker : Adam Howard

C5H10O2 structure
Molecular FormulaC5H10O2
Average mass102.132 Da
Density0.9±0.1 g/cm3
Boiling Point99.5±9.0 °C at 760 mmHg
Flash Point10.0±0.0 °C
Molar Refractivity27.1±0.3 cm3
Polarizability10.7±0.5 10-24cm3
Surface Tension24.8±3.0 dyne/cm
Molar Volume115.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -95.8 °C Jean-Claude Bradley Open Melting Point Dataset 19603
      -96 °C LabNetwork LN00226815
      -95 °C FooDB FDB003276
    • Experimental Boiling Point:

      97-98.2 °C Food and Agriculture Organization of the United Nations 2-Methylpropyl formate
      98.4 °C LabNetwork LN00226815
      98.2 °C FooDB FDB003276
    • Experimental Flash Point:

      50 °C LabNetwork LN00226815
    • Experimental Refraction Index:

      1.383-1.39 Food and Agriculture Organization of the United Nations 2-Methylpropyl formate
    • Experimental Solubility:

      -1.01 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid with a fruity, ethereal odour Food and Agriculture Organization of the United Nations 2-Methylpropyl formate
  • 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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