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Home Page Flashcards m-iodobenzotrifluoride C7H4F3I structure - Flashcards

m-iodobenzotrifluoride C7H4F3I structure – Flashcards

Flashcard maker : Rebecca Baker

Molecular Formula C7H4F3I
Average mass 272.006 Da
Density 1.9±0.1 g/cm3
Boiling Point 183.7±0.0 °C at 760 mmHg
Flash Point 70.0±0.0 °C
Molar Refractivity 44.1±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 30.2±3.0 dyne/cm
Molar Volume 145.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -8 °C SynQuest
      -8 °C Alfa Aesar
      -8 °C Manchester Organics R16499
      -8 °C Jean-Claude Bradley Open Melting Point Dataset 4031
      -8 °C Alfa Aesar A11843
      -8 °C SynQuest 20277, 1800-K-03
      -8 °C LabNetwork LN00118958

    • Experimental Boiling Point:

      81-82 deg C / 24 mm (196.9451-198.2422 °C / 760 mmHg)
      Alfa Aesar
      81-82 deg C / 24 mmHg (196.9451-198.2422 °C / 760 mmHg)
      Manchester Organics R16499
      82-83 ° / 25 mm (196.9002-198.1937 °C / 760 mmHg)
      Matrix Scientific
      81-82 °C / 24 mm (196.9451-198.2422 °C / 760 mmHg)
      Alfa Aesar A11843
      82-83 °C / 25 mm (196.9002-198.1937 °C / 760 mmHg)
      Matrix Scientific 006695
      82 °C / 25 mmHg (196.9002 °C / 760 mmHg)
      SynQuest 20277, 1800-K-03
      82-83 °C / 25 mm (196.9002-198.1937 °C / 760 mmHg)
      Oakwood
      [001195]
      383.6 °C Biosynth J-650105
      82-83 °C / 25 mm (196.9002-198.1937 °C / 760 mmHg)
      LabNetwork LN00118958

    • Experimental Optical Rotation:

      1.517 Matrix Scientific 006695

    • Experimental Flash Point:

      70 °C Alfa Aesar
      70 °C Alfa Aesar
      70 °F (21.1111 °C)
      Alfa Aesar A11843
      70 °C SynQuest 20277, 1800-K-03
      70 °C Oakwood
      [001195]
      70 °C LabNetwork LN00118958

    • Experimental Gravity:

      20 g/mL SynQuest 1800-K-03
      1.882 g/mL Alfa Aesar A11843
      1.887 g/mL Matrix Scientific 006695
      1.887 g/mL SynQuest 1800-K-03
      1.887 g/mL Oakwood
      [001195]
      1.887 g/mL Fluorochem
      185.8 g/mL Biosynth J-650105
      1.887 g/l Fluorochem 001195

    • Experimental Refraction Index:

      1.517 Alfa Aesar A11843
      1.517 Matrix Scientific 006695
      1.517 SynQuest 20277, 1800-K-03
  • Miscellaneous

    • Appearance:

      Colorless Liqiud Novochemy
      [NC-12550]

    • Safety:

      20/21/22 Novochemy
      [NC-12550]
      20/21/36/37/39 Novochemy
      [NC-12550]
      23-26-37-60 Alfa Aesar A11843
      36/37/38 Alfa Aesar A11843
      Danger Biosynth W-106382
      Flammable/Corrosive SynQuest 1800-K-03
      GHS05 Biosynth W-106382
      GHS07; GHS09 Novochemy
      [NC-12550]
      H314 Biosynth W-106382
      H315-H319-H335 Alfa Aesar A11843
      H332; H403 Novochemy
      [NC-12550]
      IRRITANT, CORROSIVE Matrix Scientific 006695
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11843
      P280; P305+P351+P338; P310 Biosynth W-106382
      P309+P311; P211; P242 Novochemy
      [NC-12550]
      R34,R41 SynQuest 1800-K-03
      R52/53 Novochemy
      [NC-12550]
      S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 1800-K-03
      Toxic/Irritant SynQuest 20277
      Warning Alfa Aesar A11843
      Warning Novochemy
      [NC-12550]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11843
  • Gas Chromatography

    • Retention Index (Kovats):

      1032 (estimated with error: 89) NIST Spectra mainlib_236738, replib_107412, replib_73176

    • Retention Index (Normal Alkane):

      1023 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; CAS no: 401810; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri

    • Retention Index (Linear):

      1015.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 401810; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.9±0.1 g/cm3
Boiling Point: 183.7±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 70.0±0.0 °C
Index of Refraction: 1.521
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 463.22
ACD/KOC (pH 5.5): 2816.93
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 463.22
ACD/KOC (pH 7.4): 2816.93
Polar Surface Area: 0 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 145.0±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) = 4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 201.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 0.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.342 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.36
 log Kow used: 4.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.1278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.09E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.284E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.12 (KowWin est)
 Log Kaw used: -0.351 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.471
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.6610
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0402 (months )
 Biowin4 (Primary Survey Model) : 3.0538 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3961
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4544
 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): 41.7 Pa (0.313 mm Hg)
 Log Koa (Koawin est ): 4.471
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.19E-008 
 Octanol/air (Koa) model: 7.26E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.6E-006 
 Mackay model : 5.75E-006 
 Octanol/air (Koa) model: 5.81E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1945 E-12 cm3/molecule-sec
 Half-Life = 54.980 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.17E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1912
 Log Koc: 3.282 

 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 = 2.475 (BCF = 298.4)
 log Kow used: 4.12 (estimated)

 Volatilization from Water:
 Henry LC: 0.0109 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.772 hours
 Half-Life from Model Lake : 157.6 hours (6.567 days)

 Removal In Wastewater Treatment:
 Total removal: 84.89 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 24.12 percent
 Total to Air: 60.62 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.15 1.32e+003 1000 
 Water 11.2 1.44e+003 1000 
 Soil 75.2 2.88e+003 1000 
 Sediment 4.49 1.3e+004 0 
 Persistence Time: 762 hr

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

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