Methyl formate C2H4O2 structure

C2H4O2 structure
Molecular Formula C2H4O2
Average mass 60.052 Da
Density 0.9±0.1 g/cm3
Boiling Point 26.0±3.0 °C at 760 mmHg
Flash Point -26.7±0.0 °C
Molar Refractivity 13.2±0.3 cm3
Polarizability 5.3±0.5 10-24cm3
Surface Tension 21.4±3.0 dyne/cm
Molar Volume 65.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a pleasant odor. [Note: A gas above 89F.] NIOSH LQ8925000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Extremely flammable. Readily forms explosivemixtures with air. Note low flash point and very wide explosion limits. Incompatible with oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RBT LD50 1622 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      12-20/22-36/37 Alfa Aesar A15850
      2-9-16-24-26-33 Alfa Aesar A15850
      3 Alfa Aesar A15850
      9-16-24-26-33 Alfa Aesar A15850
      Danger Alfa Aesar A15850
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar A15850
      H224-H302-H332-H319-H335 Alfa Aesar A15850
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15850
      Safety glasses, good ventilation. Remove sources ofignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH LQ8925000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH LQ8925000
    • Symptoms:

      Irritation eyes, nose; chest tightness, dyspnea (breathing difficulty); visual disturbance; central nervous system depression; in animals: pulmonary edema; narcosis NIOSH LQ8925000
    • Target Organs:

      Eyes, respiratory system, central nervous system NIOSH LQ8925000
    • Incompatibility:

      Strong oxidizers [Note: Reacts slowly with water to form methanol & formic acid.] NIOSH LQ8925000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH LQ8925000
    • Exposure Limits:

      NIOSH REL : TWA 100 ppm (250 mg/m 3 ) ST 150 ppm (375 mg/m 3 ) OSHA PEL ?: TWA 100 ppm (250 mg/m 3 ) NIOSH LQ8925000
  • Gas Chromatography
    • Retention Index (Kovats):

      484 (estimated with error: 89) NIST Spectra mainlib_228212, replib_18999, replib_118842
      386 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 107313; 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: 107313; 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
      380 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 107313; 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
      376 (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: 107313; 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
      377 (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: 107313; 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
      369 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 107313; 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., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 107313; Active phase: Porapack Q; Carrier gas: N2; Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
      370 (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: 107313; 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: 107313; 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
      373 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 107313; 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., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 50 C; CAS no: 107313; 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
      362 (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: 107313; 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
      779 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 75 C; CAS no: 107313; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Kieselgur (60-100 mesh); Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      386 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107313; 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: 107313; 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
      418.7 (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: 107313; 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
      407 (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: 107313; 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.) NIST Spectra nist ri
      401.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 107313; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      735.1 (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: 107313; 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
      761 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 107313; 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
      774.3 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.02 in; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 175 C; CAS no: 107313; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Hruza, D.E., Sr.; van Praag, M.; Heinsohn, H., Jr., Isolation and identification of the components of the tar of hickory wood smoke, J. Agric. Food Chem., 22(1), 1974, 123-126.) 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: 26.0±3.0 °C at 760 mmHg
Vapour Pressure: 731.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.9±0.0 kJ/mol
Flash Point: -26.7±0.0 °C
Index of Refraction: 1.328
Molar Refractivity: 13.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.95
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.95
Polar Surface Area: 26 Å2
Polarizability: 5.3±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 65.2±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) = -0.17
 Log Kow (Exper. database match) = 0.03
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 28.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): -99.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 592 (Mean VP of Antoine & Grain methods)
 MP (exp database): -99 deg C
 BP (exp database): 31.7 deg C
 VP (exp database): 5.86E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.293e+005
 log Kow used: 0.03 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.3e+005 mg/L (25 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9153e+005 mg/L
 Wat Sol (Exper. database match) = 230000.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.40E-004 atm-m3/mole
 Group Method: 2.03E-004 atm-m3/mole
 Exper Database: 2.23E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.618E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.03 (exp database)
 Log Kaw used: -2.040 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.070
 Log Koa (experimental database): 1.750

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8931
 Biowin2 (Non-Linear Model) : 0.9980
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2067 (weeks )
 Biowin4 (Primary Survey Model) : 3.9901 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8776
 Biowin6 (MITI Non-Linear Model): 0.9629
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9284
 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): 7.81E+004 Pa (586 mm Hg)
 Log Koa (Exp database): 1.750
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.84E-011 
 Octanol/air (Koa) model: 1.38E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.39E-009 
 Mackay model : 3.07E-009 
 Octanol/air (Koa) model: 1.1E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2176 E-12 cm3/molecule-sec
 Half-Life = 49.154 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.23E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.15
 Log Koc: 0.332 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.570E+001 L/mol-sec
 Kb Half-Life at pH 8: 12.266 hours 
 Kb Half-Life at pH 7: 5.111 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.03 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000223 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.825 hours
 Half-Life from Model Lake : 95.8 hours (3.992 days)

 Removal In Wastewater Treatment:
 Total removal: 11.34 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.61 percent
 Total to Air: 9.64 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 26.6 1.13e+003 1000 
 Water 43 360 1000 
 Soil 30.3 720 1000 
 Sediment 0.0794 3.24e+003 0 
 Persistence Time: 229 hr




 

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