ChemSpider 2D Image | daiflon 113 | C2Cl3F3

daiflon 113

  • Molecular FormulaC2Cl3F3
  • Average mass187.376 Da
  • Monoisotopic mass185.901764 Da
  • ChemSpider ID6188

More details:






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

1,1,2-Trifluorotrichloroethane
1,1,2-Trichlor-1,2,2-trifluorethan [German] [ACD/IUPAC Name]
1,1,2-trichloro-1,2,2-trifluorethane
1,1,2-Trichloro-1,2,2-trifluoroethane [ACD/IUPAC Name]
1,1,2-Trichloro-1,2,2-trifluoroéthane [French] [ACD/IUPAC Name]
1,1,2-Trichloro-1,2,2-trifluoroethane (CFC-113)
76-13-1 [RN]
daiflon 113
Delifrene 113
Ethane, 1,1,2-trichloro-1,2,2-trifluoro- [ACD/Index Name]
More...

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

CFC 113 [DBID]
FKW 113 [DBID]
Fron 113 [DBID]
34874_RIEDEL [DBID]
34932_RIEDEL [DBID]
44705_FLUKA [DBID]
91433_FLUKA [DBID]
AI3-62874 [DBID]
BRN 1740333 [DBID]
BRN 1740335 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to water-white liquid with an odor like carbon tetrachloride at high concentrations. [Note: A gas above 118F.] NIOSH KJ4000000
      colourless liquid or gas Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Non-flammable. Incompatible with alkali metals, chemically active metals,magnesium, zinc, aluminium. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 43000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Adequate ventilation. Breakdown products of this chemical may cause damage to the upper atmosphere. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KJ4000000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KJ4000000
    • Symptoms:

      Irritation skin, throat, drowsiness, dermatitis; central nervous system depression; in animals: cardiac arrhythmias, narcosis NIOSH KJ4000000
    • Target Organs:

      Skin, heart, central nervous system, cardiovascular system NIOSH KJ4000000
    • Incompatibility:

      Chemically-active metals such as calcium, powdered aluminum, zinc, magnesium & beryllium [Note: Decomposes if in contact with alloys containing 2% magnesium.] NIOSH KJ4000000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH KJ4000000
    • Exposure Limits:

      NIOSH REL : TWA 1000 ppm (7600 mg/m 3 ) ST 1250 ppm (9500 mg/m 3 ) OSHA PEL ?: TWA 1000 ppm (7600 mg/m 3 ) NIOSH KJ4000000
  • Gas Chromatography
    • Retention Index (Kovats):

      442 (estimated with error: 89) NIST Spectra mainlib_233813, replib_8010, replib_35020, replib_150910
    • Retention Index (Normal Alkane):

      532 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -50 0C (2 min) ^ 8 0C/min -> 200 0C (7.75 min) ^ 25 0C -> 225 0C (8 min); CAS no: 76131; Active phase: Methyl Silicone; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 39, 2005, 6707-6718.) NIST Spectra nist ri
      533.5 (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: 76131; 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
      527.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(4min)=>(7C/min)=>190C=>(10C/min)=>250C; CAS no: 76131; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lee, J.-H.; Hwang, S.M.; Lee, D.W.; Heo, G.S., Determination of volatile organic compounds (VOCs) using tedlar bag/solid-phase microextraction/gas chromatography/mass spectrometry (SPME/GC/MS) in ambient and workplace air, Bull. Korean Chem. Soc., 23(3), 2002, 488-496.) NIST Spectra nist ri
      524 (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: 76131; 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
      525.1 (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: 76131; 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
      526 (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: 76131; 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
      522 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min; CAS no: 76131; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 643, 1993, 55-69., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 76131; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri
      527.9 (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: 76131; 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
      530 (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: 76131; 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 type: Capillary; CAS no: 76131; 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
      525.9 (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: 76131; 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
      540 (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: 76131; 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: 76131; 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
      660 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 76131; 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):

      528 (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: 76131; 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
      540 (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: 76131; 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: 1.7±0.1 g/cm3
Boiling Point: 50.9±8.0 °C at 760 mmHg
Vapour Pressure: 295.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.0±0.0 kJ/mol
Flash Point: -16.8±11.9 °C
Index of Refraction: 1.385
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.75
ACD/KOC (pH 5.5): 1088.76
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.75
ACD/KOC (pH 7.4): 1088.76
Polar Surface Area: 0 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 112.1±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) =  3.09
    Log Kow (Exper. database match) =  3.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  47.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  320  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35 deg C
    BP  (exp database):  47.7 deg C
    VP  (exp database):  3.63E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.36
       log Kow used: 3.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  170 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.08 mg/L
    Wat Sol (Exper. database match) =  170.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-001  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.26E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (exp database)
  Log Kaw used:  1.333  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0437
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8413  (months      )
   Biowin4 (Primary Survey Model) :   2.9687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3453
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1236
 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):  4.84E+004 Pa (363 mm Hg)
  Log Koa (Koawin est  ): 1.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-011 
       Octanol/air (Koa) model:  1.65E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-009 
       Mackay model           :  4.96E-009 
       Octanol/air (Koa) model:  1.32E-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): 3.6E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.7
      Log Koc:  2.352 

 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 = 1.733 (BCF = 54.1)
       log Kow used: 3.16 (expkow database)

 Volatilization from Water:
    Henry LC:  0.526 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.398  hours
    Half-Life from Model Lake :        130  hours   (5.418 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.52  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.49  percent
    Total to Air:               96.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.3            1e+005       1000       
   Water     47.3            1.44e+003    1000       
   Soil      1.66            2.88e+003    1000       
   Sediment  1.74            1.3e+004     0          
     Persistence Time: 177 hr




                    

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