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ChemSpider 2D Image | Trifluoromethanesulfonic acid | CHF3O3S

Trifluoromethanesulfonic acid

  • Molecular FormulaCHF3O3S
  • Average mass150.077 Da
  • Monoisotopic mass149.959854 Da
  • ChemSpider ID56192

More details:

Molecule adopted by:
Molecule sponsored by

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

1,1,1-trifluoromethanesulfonic acid
1493-13-6 [RN]
1812100 [Beilstein]
216-087-5 [EINECS]
acide triflique [French]
Acide trifluorométhanesulfonique [French] [ACD/IUPAC Name]
Acido trifluorometansolfonico [Italian]
Ácido trifluorometansulfónico [Spanish]
HOTf
JE2SY203E8
More...

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

158534_SIAL [DBID]
347817_ALDRICH [DBID]
35317_RIEDEL [DBID]
AI3-62912 [DBID]
NSC175813 [DBID]
NSC225087 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 162.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.6 mmHg at 25°C
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.354
Molar Refractivity: 17.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -3.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 6.9±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 80.0±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.545  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  166 deg C
    VP  (exp database):  1.00E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.975e+005
       log Kow used: -0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.449E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -5.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2641
   Biowin2 (Non-Linear Model)     :   0.8851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3178
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  13.3 Pa (0.1 mm Hg)
  Log Koa (Koawin est  ): 4.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  1.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  1.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1400 E-12 cm3/molecule-sec
      Half-Life =    76.400 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.247
      Log Koc:  0.352 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7231  hours   (301.3 days)
    Half-Life from Model Lake : 7.899E+004  hours   (3291 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             1.83e+003    1000       
   Water     47.7            900          1000       
   Soil      51              1.8e+003     1000       
   Sediment  0.0918          8.1e+003     0          
     Persistence Time: 858 hr

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