ChemSpider 2D Image | Heptafluorobutyric acid | C4HF7O2

Heptafluorobutyric acid

  • Molecular FormulaC4HF7O2
  • Average mass214.038 Da
  • Monoisotopic mass213.986481 Da
  • ChemSpider ID9394

More details:

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

2,2,3,3,4,4,4-heptafluorobutanoic acid
Acide heptafluorobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2,2,3,3,4,4,4-heptafluoro- [ACD/Index Name]
Butanoic acid, heptafluoro-
butyric acid, heptafluoro-
Heptafluorbutansäure [German] [ACD/IUPAC Name]
Heptafluorobutanoic acid [ACD/IUPAC Name]
Heptafluorobutyric acid [Wiki]
Perfluorobutanoic acid
perfluorobutyric acid

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

49540_FLUKA [DBID]
52411_FLUKA [DBID]
77249_FLUKA [DBID]
BRN 1426882 [DBID]
MFCD00004171 [DBID]
NSC 820 [DBID]
NSC133454 [DBID]
NSC52381 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-36342]
    • Safety:

      20/21/22 Novochemy [NC-36342]
      20/21/36/37/39 Novochemy [NC-36342]
      26-36/37/39-45 Alfa Aesar A14907
      35 Alfa Aesar A14907
      8 Alfa Aesar A14907
      C,Xn Abblis Chemicals AB1011046
      Corrosive SynQuest 19113, 2121-3-34
      Corrosive/Stench/Light Sensitive SynQuest 2121-3-34
      Danger Alfa Aesar A14907
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A14907
      GHS07; GHS09 Novochemy [NC-36342]
      H314 Alfa Aesar A14907
      H332; H403 Novochemy [NC-36342]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A14907
      P301+P310; P337+P313 Novochemy [NC-36342]
      R34,R41 SynQuest 19113, 2121-3-34
      S13,S23,S24/25,S26,S36/37/39,S45 SynQuest 19113, 2121-3-34
      STENCH, CORROSIVE Matrix Scientific 005972
      Warning Novochemy [NC-36342]
      Xn Novochemy [NC-36342]
    • Chemical Class:

      A monocarboxylic acid that is perfluorinated butyric acid. ChEBI CHEBI:39426
  • Gas Chromatography
    • Retention Index (Kovats):

      332 (estimated with error: 89) NIST Spectra mainlib_34544, replib_301509
    • Retention Index (Normal Alkane):

      863 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 375224; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Rodin, A.A., Gas Chromatographic One-Step Determination of Number of Hydroxyl Groups in Polyphenols with Mixed Derivatization Reagents, Zh. Anal. Khim. (Rus.), 57(7), 2002, 732-736, In original 732-736.) 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: 120.2±0.0 °C at 760 mmHg
Vapour Pressure: 9.8±0.4 mmHg at 25°C
Enthalpy of Vaporization: 39.5±6.0 kJ/mol
Flash Point: 18.0±25.9 °C
Index of Refraction: 1.291
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 18.7±3.0 dyne/cm
Molar Volume: 127.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -17.5 deg C
    BP  (exp database):  121 deg C
    VP  (exp database):  6.37E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  765.7
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  315.92 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 :   1.19E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.517E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -2.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1699
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1536  (months      )
   Biowin4 (Primary Survey Model) :   3.3432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5134
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3544
 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):  849 Pa (6.37 mm Hg)
  Log Koa (Koawin est  ): 4.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-009 
       Octanol/air (Koa) model:  1.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-007 
       Mackay model           :  2.83E-007 
       Octanol/air (Koa) model:  1.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5200 E-12 cm3/molecule-sec
      Half-Life =    20.569 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.43
      Log Koc:  1.767 

 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: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000119 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.691  hours
    Half-Life from Model Lake :      217.5  hours   (9.062 days)

 Removal In Wastewater Treatment:
    Total removal:               8.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                5.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.7             494          1000       
   Water     19.9            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.15            1.3e+004     0          
     Persistence Time: 890 hr


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