p-Chloroacetophenone C8H7ClO structure – Flashcards

Flashcard maker : Alexandra Robertson

C8H7ClO structure
Molecular Formula C8H7ClO
Average mass 154.594 Da
Density 1.2±0.1 g/cm3
Boiling Point 237.7±13.0 °C at 760 mmHg
Flash Point 107.1±11.0 °C
Molar Refractivity 41.2±0.3 cm3
Polarizability 16.3±0.5 10-24cm3
Surface Tension 37.2±3.0 dyne/cm
Molar Volume 132.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      17-20 °C Alfa Aesar
      18 °C Jean-Claude Bradley Open Melting Point Dataset 14006
      20 °C Jean-Claude Bradley Open Melting Point Dataset 26422
      19 °C Jean-Claude Bradley Open Melting Point Dataset 4947
      17-20 °C Alfa Aesar A12115
      20 °C Oakwood 003111
      16 °C Biosynth Q-200457
      14-18 °C (Literature) LabNetwork LN00195270
    • Experimental Boiling Point:

      230-232 °C Alfa Aesar A12115
      232 °C Oakwood 003111
      232 °C Biosynth Q-200457
      232 °C (Literature) LabNetwork LN00195270
    • Experimental LogP:

      2.35 Vitas-M STK400323
    • Experimental Flash Point:

      15 °C TCI C0033
      90 °C Alfa Aesar
      90 °C Biosynth Q-200457
      90 °F (32.2222 °C)
      Alfa Aesar A12115
      90 °C Oakwood 003111
      90 °C LabNetwork LN00195270
    • Experimental Gravity:

      20 g/mL Merck Millipore 1376
      20 g/l Merck Millipore 1376, 802605
      1.192 g/mL Biosynth Q-200457
      1.19 g/mL Alfa Aesar A12115
      1.192 g/mL Oakwood 003111
      1.192 g/mL Fluorochem
      90 g/mL Biosynth Q-200457
      1.192 g/l Fluorochem 003111
    • Experimental Refraction Index:

      1.5549 Alfa Aesar A12115
  • Miscellaneous
    • Appearance:

      yellow liquid Novochemy
      [NC-30282]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30282]
      22-23-36/37/38 Alfa Aesar A12115
      36/37/38 Novochemy
      [NC-30282]
      6.1 Alfa Aesar A12115
      9-23-26-36/37/39-45-60 Alfa Aesar A12115
      Danger Alfa Aesar A12115
      Danger Biosynth Q-200457
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12115
      GHS02; GHS07; GHS09 Novochemy
      [NC-30282]
      GHS05; GHS06 Biosynth Q-200457
      H302; H315; H318; H330; H335 Biosynth Q-200457
      H330-H302-H315-H319-H335 Alfa Aesar A12115
      H332; H403 Novochemy
      [NC-30282]
      P260; P280; P284; P305+P351+P338; P310 Biosynth Q-200457
      P260-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar A12115
      P332+P313; P305+P351+P338 Novochemy
      [NC-30282]
      R52/53 Novochemy
      [NC-30282]
      T+ Abblis Chemicals AB1002247
      TBC SynQuest 2617-5-30
      Warning Novochemy
      [NC-30282]
  • Gas Chromatography
    • Retention Index (Kovats):

      1209 (estimated with error: 89) NIST Spectra mainlib_229194, replib_118931
      1204.4 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 120 C; CAS no: 99912; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1204.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 130 C; CAS no: 99912; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1220.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 99912; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1226.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 99912; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      1220 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 150 C; CAS no: 99912; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maeck, M.; Touabet, A.; Badjah Hadj Ahmed, A.Y.; Meklati, B.Y., A numerical interpolation of Kovats indices without dead time correction, Chromatographia, 27(5/6), 1989, 205-208.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1204 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 99912; Active phase: OV-101; Data type: Normal alkane RI; Authors: Ebrahimi, P.; Hadjmohammadi, M.R., Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN, QSAR Comb. Sci., , 2006, 836-845.) 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: 237.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 107.1±11.0 °C
Index of Refraction: 1.532
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.13
ACD/KOC (pH 5.5): 426.41
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.13
ACD/KOC (pH 7.4): 426.41
Polar Surface Area: 17 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 132.9±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) = 2.32
 Log Kow (Exper. database match) = 2.32
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 221.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 20.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0704 (Mean VP of Antoine & Grain methods)
 MP (exp database): 20 deg C
 BP (exp database): 232 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 755.9
 log Kow used: 2.32 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1608.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.27E-006 atm-m3/mole
 Group Method: 9.30E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.895E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.32 (exp database)
 Log Kaw used: -3.527 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.847
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4984
 Biowin2 (Non-Linear Model) : 0.1604
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6285 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4371 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4094
 Biowin6 (MITI Non-Linear Model): 0.3051
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4194
 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): 8.88 Pa (0.0666 mm Hg)
 Log Koa (Koawin est ): 5.847
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.38E-007 
 Octanol/air (Koa) model: 1.73E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.22E-005 
 Mackay model : 2.7E-005 
 Octanol/air (Koa) model: 1.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.3524 E-12 cm3/molecule-sec
 Half-Life = 7.909 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 94.909 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.96E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 74.82
 Log Koc: 1.874 

 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 = 0.246 (BCF = 1.764)
 log Kow used: 2.32 (expkow database)

 Volatilization from Water:
 Henry LC: 9.3E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 79.55 hours (3.314 days)
 Half-Life from Model Lake : 972 hours (40.5 days)

 Removal In Wastewater Treatment:
 Total removal: 3.18 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.57 percent
 Total to Air: 0.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.92 190 1000 
 Water 24.9 900 1000 
 Soil 72 1.8e+003 1000 
 Sediment 0.15 8.1e+003 0 
 Persistence Time: 895 hr




 

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