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Benzoyl chloride C7H5ClO structure – Flashcards

Flashcard maker : Jessica Forbes

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Appearance:
Stability:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₇H₅ClO
Average mass	140.567 Da
Density	1.2±0.1 g/cm³
Boiling Point	197.2±0.0 °C at 760 mmHg
Flash Point	68.9±0.0 °C
Molar Refractivity	36.5±0.3 cm³
Polarizability	14.5±0.5 10^-24cm³
Surface Tension	39.9±3.0 dyne/cm
Molar Volume	115.8±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

-1 °C Alfa Aesar

-1 °C Oxford University Chemical Safety Data (No longer updated) More details

-1 °C Jean-Claude Bradley Open Melting Point Dataset 13826, 15613, 20750, 6467

-1 °C Alfa Aesar A14107

-1 °C Aspira Scientific

-1 °C SynQuest 2616-5-01

-1 °C Aspira Scientific 300428

-1 °C LabNetwork LN00195644

Experimental Boiling Point:

197-199 °C Alfa Aesar

197 °C Oxford University Chemical Safety Data (No longer updated) More details

197-199 °C Alfa Aesar A14107

198 °C SynQuest 2616-5-01

197-199 °C Aspira Scientific 300428

198 °C LabNetwork LN00195644

Experimental Flash Point:

69 °C Alfa Aesar

72 °C Oxford University Chemical Safety Data (No longer updated) More details

69 °C Alfa Aesar

69 °F (20.5556 °C)
Alfa Aesar A14107

72 °C SynQuest 2616-5-01

72 °C LabNetwork LN00195644

Experimental Gravity:

20 g/mL Merck Millipore 1304

20 g/l Merck Millipore 1304, 801804

1.211 g/mL Alfa Aesar A14107

1.211 g/mL SynQuest 2616-5-01

1.22 g/mL Fluorochem R00189
Experimental Refraction Index:

1.553 Alfa Aesar A14107

1.553 SynQuest 2616-5-01

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colourless or faintly yellow liquid with a penetrating odour Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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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Benzoyl chloride C7H5ClO structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Stability:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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