ChemSpider 2D Image | Benzoyl chloride | C7H5ClO

Benzoyl chloride

  • Molecular FormulaC7H5ClO
  • Average mass140.567 Da
  • Monoisotopic mass140.002899 Da
  • ChemSpider ID7134

More details:



Featured data source



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

247-558-3 [EINECS]
98-88-4 [RN]
a-Chlorobenzaldehyde
Benzaldehyde, α-chloro-
benzoic acid chloride
Benzoic acid, chloride
Benzoyl chloride [ACD/IUPAC Name] [Wiki]
Benzoyl chloride [UN1736] [Corrosive]
Benzoylchlorid [German] [ACD/IUPAC Name]
Chlorure de benzoyle [French] [ACD/IUPAC Name]
More...

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

UN 1736 [DBID]
12930_FLUKA [DBID]
240540_SIAL [DBID]
259950_SIAL [DBID]
320153_ALDRICH [DBID]
B12695_SIAL [DBID]
BRN 0471389 [DBID]
CCRIS 802 [DBID]
HSDB 383 [DBID]
MFCD00000653 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless or faintly yellow liquid with a penetrating odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents, water, alcohols, strong bases.Reacts violently with DMSO and vigorously with alkalies. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22-34-43 Alfa Aesar A14107
      26-36/37/39-45 Alfa Aesar A14107
      8 Alfa Aesar A14107
      Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon SynQuest 2616-5-01
      Danger Alfa Aesar A14107
      DANGER: CORROSIVE, burns skin, eyes, and lungs Alfa Aesar A14107
      H314-H302-H312-H332-H317 Alfa Aesar A14107
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A14107
      Safety glasses, good ventilation, gloves. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1106 (estimated with error: 89) NIST Spectra mainlib_333883, replib_152782, replib_227842, replib_334187
      1080 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 98884; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1046 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 98884; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Amines, Amino Acids, Amides and Imides for GC Analysis, Marcel Dekker, Inc, New York - Basel, 2001, 224.) NIST Spectra nist ri
    • Retention Index (Linear):

      1036.5 (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: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 98884; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1038 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; Start time: 2 min; CAS no: 98884; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gandhe, B.R.; Malhotra, R.C.; Gutch, P.K., Gas chromatographic retention indices of tear gases on capillary columns, J. Chromatogr., 479, 1989, 165-169.) NIST Spectra nist ri
      1095.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 98884; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 197.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 68.9±0.0 °C
Index of Refraction: 1.543
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.04
ACD/KOC (pH 5.5): 397.48
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.04
ACD/KOC (pH 7.4): 397.48
Polar Surface Area: 17 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 115.8±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.415  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -1 deg C
    BP  (exp database):  197.2 deg C
    VP  (exp database):  7.00E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4941
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7780.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -2.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8087
   Biowin2 (Non-Linear Model)     :   0.9433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9105  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3350
   Biowin6 (MITI Non-Linear Model):   0.2826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  93.3 Pa (0.7 mm Hg)
  Log Koa (Koawin est  ): 3.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-008 
       Octanol/air (Koa) model:  1.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-006 
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7775 E-12 cm3/molecule-sec
      Half-Life =     6.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.56
      Log Koc:  1.712 

 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 = 0.406 (BCF = 2.547)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000132 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.469  hours
    Half-Life from Model Lake :        170  hours   (7.083 days)

 Removal In Wastewater Treatment:
    Total removal:               8.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                6.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.3            144          1000       
   Water     37.8            360          1000       
   Soil      48.8            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 282 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.415  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -1 deg C
    BP  (exp database):  197.2 deg C
    VP  (exp database):  7.00E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4941
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7780.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -2.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8087
   Biowin2 (Non-Linear Model)     :   0.9433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9105  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3350
   Biowin6 (MITI Non-Linear Model):   0.2826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  93.3 Pa (0.7 mm Hg)
  Log Koa (Koawin est  ): 3.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-008 
       Octanol/air (Koa) model:  1.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-006 
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7775 E-12 cm3/molecule-sec
      Half-Life =     6.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.56
      Log Koc:  1.712 

 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 = 0.406 (BCF = 2.547)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000132 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.469  hours
    Half-Life from Model Lake :        170  hours   (7.083 days)

 Removal In Wastewater Treatment:
    Total removal:               8.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                6.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.3            144          1000       
   Water     37.8            360          1000       
   Soil      48.8            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 282 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.415  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -1 deg C
    BP  (exp database):  197.2 deg C
    VP  (exp database):  7.00E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4941
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7780.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -2.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8087
   Biowin2 (Non-Linear Model)     :   0.9433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9105  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3350
   Biowin6 (MITI Non-Linear Model):   0.2826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  93.3 Pa (0.7 mm Hg)
  Log Koa (Koawin est  ): 3.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-008 
       Octanol/air (Koa) model:  1.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-006 
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7775 E-12 cm3/molecule-sec
      Half-Life =     6.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.56
      Log Koc:  1.712 

 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 = 0.406 (BCF = 2.547)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000132 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.469  hours
    Half-Life from Model Lake :        170  hours   (7.083 days)

 Removal In Wastewater Treatment:
    Total removal:               8.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                6.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.3            144          1000       
   Water     37.8            360          1000       
   Soil      48.8            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 282 hr




                    

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