ChemSpider 2D Image | Fluorotrichloromethane | CCl3F

Fluorotrichloromethane

  • Molecular FormulaCCl3F
  • Average mass137.368 Da
  • Monoisotopic mass135.904968 Da
  • ChemSpider ID6149

More details:



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

200-892-3 [EINECS]
75-69-4 [RN]
Fluorochloroform
Fluorotrichloromethane [Wiki]
Freon 11A
Freon 11B
Freon-11
GXGGF [WLN]
Methane, trichlorofluoro- [ACD/Index Name]
Monofluorotrichloromethane
More...

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

254991_ALDRICH [DBID]
48541_SUPELCO [DBID]
BRN 1732469 [DBID]
Caswell No. 878 [DBID]
CCRIS 604 [DBID]
CFC 11 [DBID]
CFC-11 [DBID]
Dymel 11 [DBID]
EPA Pesticide Chemical Code 000013 [DBID]
F 11 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to water-white, nearly odorless liquid or gas (above 75F). NIOSH PB6125000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with bronze, silver, copper, beryllium,alkali and alkaline earth metals. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 1743 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      R20,R59 SynQuest 1100-6-03, 51359
      R23,R24/25,S36/37/39,S59,S61 SynQuest 1100-6-03, 51359
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH PB6125000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH PB6125000
    • Symptoms:

      Incoordination, tremor; dermatitis; cardiac arrhythmias, cardiac arrest; asphyxia; liquid: frostbite NIOSH PB6125000
    • Target Organs:

      Skin, respiratory system, cardiovascular system NIOSH PB6125000
    • Incompatibility:

      Chemically-active metals such as sodium, potassium, calcium, powdered aluminum, zinc, magnesium & lithium shavings; granular barium NIOSH PB6125000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: No recommendation Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH PB6125000
    • Exposure Limits:

      NIOSH REL : C 1000 ppm (5600 mg/m 3 ) OSHA PEL ?: TWA 1000 ppm (5600 mg/m 3 ) NIOSH PB6125000
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      486 (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: 83589406; 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
      482 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Description: 30 0C (1 min) ^ 15 0C/min -> 45 0C ^ 3 0C/min -> 120 0C; CAS no: 83589406; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weller, J.-P.; Wolf, M., Massenspektroskopie und Headspace-GC, Beitr. Gerichtl. Med., 47, 1989, 525-532., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 83589406; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      474.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 83589406; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 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
      478 (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: 83589406; 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
      475.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 83589406; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      484 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 83589406; 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
      460 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 83589406; Active phase: Porapack Q; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Rodin, A.A., Gas chromatographic identification of some volatile toxic fluorine containing compounds by precalculated retention indices, J. Ecol. Chem. (Rus.), 13(1), 2004, 22-28.) NIST Spectra nist ri
      464 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 83589406; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri
      613.3 (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: 83589406; 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
      594.3 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 10 min; CAS no: 83589406; Active phase: CP-Wax 52CB; Carrier gas: N2; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Houeto, P.; Borron, S.W.; Marliere, F.; Baud, F.J.; Levillain, P., Development of a method for measuring volatile organic compounds in the blood of fire victims using 'Purge and Trap' gas chromatography, Indoor+Built Environ., 10, 2001, 62-69.) NIST Spectra nist ri
      605 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 83589406; 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):

      470 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 83589406; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 101(D9), 1996, 14697-14710.) NIST Spectra nist ri
      485 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.33 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 83589406; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 101(D9), 1996, 14697-14710.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 26.8±8.0 °C at 760 mmHg
Vapour Pressure: 714.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.1±3.0 kJ/mol
Flash Point: -39.3±11.9 °C
Index of Refraction: 1.418
Molar Refractivity: 21.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.14
ACD/KOC (pH 5.5): 480.41
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.14
ACD/KOC (pH 7.4): 480.41
Polar Surface Area: 0 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 84.7±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) =  2.13
    Log Kow (Exper. database match) =  2.53
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  42.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  797  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -111.1 deg C
    BP  (exp database):  23.7 deg C
    VP  (exp database):  8.03E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  593.2
       log Kow used: 2.53 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1100 mg/L (25 deg C)
        Exper. Ref:  DUPONT DE NEMOURS CO (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2069.5 mg/L
    Wat Sol (Exper. database match) =  1100.00
       Exper. Ref:  DUPONT DE NEMOURS CO (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-002  atm-m3/mole
   Group Method:   9.74E-002  atm-m3/mole
   Exper Database: 9.70E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.316E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (exp database)
  Log Kaw used:  0.598  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1640
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1639  (months      )
   Biowin4 (Primary Survey Model) :   3.1943  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3917
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4579
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07E+005 Pa (803 mm Hg)
  Log Koa (Koawin est  ): 1.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-011 
       Octanol/air (Koa) model:  2.1E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-009 
       Mackay model           :  2.24E-009 
       Octanol/air (Koa) model:  1.68E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.248 (BCF = 17.71)
       log Kow used: 2.53 (expkow database)

 Volatilization from Water:
    Henry LC:  0.097 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.203  hours
    Half-Life from Model Lake :      111.4  hours   (4.642 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.42  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.09  percent
    Total to Air:               96.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.7            1e+005       1000       
   Water     47.7            1.44e+003    1000       
   Soil      2.13            2.88e+003    1000       
   Sediment  0.433           1.3e+004     0          
     Persistence Time: 176 hr




                    

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