ChemSpider 2D Image | Chlorotrifluoromethane | CClF3

Chlorotrifluoromethane

  • Molecular FormulaCClF3
  • Average mass104.459 Da
  • Monoisotopic mass103.964066 Da
  • ChemSpider ID6152

More details:






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

200-894-4 [EINECS]
75-72-9 [RN]
7C6U91JNED
Arcton 3
Chlor(trifluor)methan [German] [ACD/IUPAC Name]
Chloro(trifluoro)methane [ACD/IUPAC Name]
Chloro(trifluoro)méthane [French] [ACD/IUPAC Name]
Chlorotrifluoromethane [Wiki]
Chlorotrifluromethane
Freon R 13
More...

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

FKW 13 [DBID]
BRN 1732392 [DBID]
CFC-13 [DBID]
F 13 [DBID]
FC 13 [DBID]
Freon 13 [DBID]
HSDB 140 [DBID]
MFCD00000773 [DBID]
R 13 [DBID]
UN1022 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      COMPRESSED GAS, OZONE DEPLETER Matrix Scientific 004470
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      209 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75729; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      190 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 75729; 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
      191 (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: 75729; 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

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

Density: 1.4±0.1 g/cm3
Boiling Point: -78.0±8.0 °C at 760 mmHg
Vapour Pressure: 20950.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 17.7±3.0 kJ/mol
Flash Point: -72.3±10.4 °C
Index of Refraction: 1.261
Molar Refractivity: 12.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.91
ACD/KOC (pH 5.5): 205.04
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.91
ACD/KOC (pH 7.4): 205.04
Polar Surface Area: 0 Å2
Polarizability: 4.8±0.5 10-24cm3
Surface Tension: 11.5±3.0 dyne/cm
Molar Volume: 72.8±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) =  1.50
    Log Kow (Exper. database match) =  1.65
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -39.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -137.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E+004  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -181 deg C
    BP  (exp database):  -81.4 deg C
    VP  (exp database):  2.14E+04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  800.5
       log Kow used: 1.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  90 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2853.2 mg/L
    Wat Sol (Exper. database match) =  90.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E+000  atm-m3/mole
   Group Method:   1.38E+000  atm-m3/mole
   Exper Database: 1.38E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (exp database)
  Log Kaw used:  1.751  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  -0.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0660
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4546
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8214
 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):  2.85E+006 Pa (2.14E+004 mm Hg)
  Log Koa (Koawin est  ): -0.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-012 
       Octanol/air (Koa) model:  1.95E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.8E-011 
       Mackay model           :  8.41E-011 
       Octanol/air (Koa) model:  1.56E-011 

 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): 6.1E-011 (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 = 0.570 (BCF = 3.72)
       log Kow used: 1.65 (expkow database)

 Volatilization from Water:
    Henry LC:  1.38 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.043  hours
    Half-Life from Model Lake :      97.08  hours   (4.045 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.81  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.35  percent
    Total to Air:               99.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52.1            1e+005       1000       
   Water     47.3            900          1000       
   Soil      0.434           1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 165 hr




                    

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