Propyl formate C4H8O2 structure

C4H8O2 structure
Molecular Formula C4H8O2
Average mass 88.105 Da
Density 0.9±0.1 g/cm3
Boiling Point 81.9±3.0 °C at 760 mmHg
Flash Point -3.9±0.0 °C
Molar Refractivity 22.5±0.3 cm3
Polarizability 8.9±0.5 10-24cm3
Surface Tension 25.1±3.0 dyne/cm
Molar Volume 98.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid with a characteristic fruity, rum-plum odour Food and Agriculture Organization of the United Nations Propyl formate
    • Safety:

      11-36/37-67 Alfa Aesar A18090
      3 Alfa Aesar A18090
      9-16-24-33 Alfa Aesar A18090
      Danger Alfa Aesar A18090
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A18090
      H225-H319-H335-H336 Alfa Aesar A18090
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A18090
  • Gas Chromatography
    • Retention Index (Kovats):

      683 (estimated with error: 89) NIST Spectra mainlib_228296, replib_157509
      602 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 110747; 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: 110747; 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
      592 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 110747; 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
      564 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 6 m; Column type: Packed; Start T: 50 C; CAS no: 110747; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W-AM; Data type: Kovats RI; Authors: Becerra, M.R.; Sanchez, E.F.; Dominguez, J.A.G.; Munoz, J.G.; Molera, M.J., The use of gaseous and liquid n-paraffins in GC identification of oxidation products of acetondimethyl acetal, J. Chromatogr. Sci., 20, 1982, 363-366.) NIST Spectra nist ri
      570 (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: 110747; 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: 70 C; CAS no: 110747; Active phase: Apiezon L; 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
      572 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 110747; 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
      576 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 110747; 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
      559 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 50 C; CAS no: 110747; Active phase: Squalane; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Mira, J.M.; Sanchez, L.G., Polarity of the Gas Chromatographic Stationary Phases and Retention Indices of Aliphatic Esters, Ketones and Alcohols, Anal. Chim. Acta., 50, 1970, 315-321.) NIST Spectra nist ri
      574 (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: 110747; 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):

      604 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 105 C; CAS no: 110747; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 90 C; CAS no: 110747; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      605 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 75 C; CAS no: 110747; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      602 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110747; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110747; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110747; 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
      606 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 110747; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110747; 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
      605.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 110747; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      608.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 110747; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      603 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110747; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      627.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 110747; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
      907 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 110747; 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
      936.1 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 110747; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      916 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 110747; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      892 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 20C (5min) => 2C/min =>70C => 4C/min => 210C; CAS no: 110747; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A., Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry, J. Chromatogr., 387, 1987, 371-378.) 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: 81.9±3.0 °C at 760 mmHg
Vapour Pressure: 80.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.6±0.0 kJ/mol
Flash Point: -3.9±0.0 °C
Index of Refraction: 1.375
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 56.31
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 56.31
Polar Surface Area: 26 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 98.2±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) = 0.81
 Log Kow (Exper. database match) = 0.83
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 80.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): -73.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 84 (Mean VP of Antoine & Grain methods)
 MP (exp database): -92.9 deg C
 BP (exp database): 80.9 deg C
 VP (exp database): 8.26E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.459e+004
 log Kow used: 0.83 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.2e+004 mg/L (22 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 23696 mg/L
 Wat Sol (Exper. database match) = 22000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.23E-004 atm-m3/mole
 Group Method: 3.88E-004 atm-m3/mole
 Exper Database: 4.35E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.960E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.83 (exp database)
 Log Kaw used: -1.750 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.580
 Log Koa (experimental database): 2.660

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8798
 Biowin2 (Non-Linear Model) : 0.9971
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1447 (weeks )
 Biowin4 (Primary Survey Model) : 3.9496 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8930
 Biowin6 (MITI Non-Linear Model): 0.9647
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9803
 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): 1.1E+004 Pa (82.6 mm Hg)
 Log Koa (Exp database): 2.660
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.72E-010 
 Octanol/air (Koa) model: 1.12E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.84E-009 
 Mackay model : 2.18E-008 
 Octanol/air (Koa) model: 8.98E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.1542 E-12 cm3/molecule-sec
 Half-Life = 3.391 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 40.692 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.58E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.315
 Log Koc: 0.864 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec
 Kb Half-Life at pH 8: 15.304 hours 
 Kb Half-Life at pH 7: 6.376 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.83 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000435 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.221 hours
 Half-Life from Model Lake : 102.9 hours (4.289 days)

 Removal In Wastewater Treatment:
 Total removal: 17.89 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.53 percent
 Total to Air: 16.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 24.3 108 1000 
 Water 46.8 360 1000 
 Soil 28.7 720 1000 
 Sediment 0.0911 3.24e+003 0 
 Persistence Time: 177 hr




 

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