2-Chlorotoluene C7H7Cl structure – Flashcards

Flashcard maker : Patrick Marsh

C7H7Cl structure
Molecular Formula C7H7Cl
Average mass 126.584 Da
Density 1.1±0.1 g/cm3
Boiling Point 156.2±9.0 °C at 760 mmHg
Flash Point 47.2±0.0 °C
Molar Refractivity 36.0±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 32.4±3.0 dyne/cm
Molar Volume 117.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -36 °C Alfa Aesar
      -35 °C Jean-Claude Bradley Open Melting Point Dataset 13611
      -36 °C Jean-Claude Bradley Open Melting Point Dataset 2509
      -35.6 °C Jean-Claude Bradley Open Melting Point Dataset 26642
      -36 °C Alfa Aesar B23596
      -36 °C SynQuest 67404, 1700-5-Z0
      -36 °C LabNetwork LN00194442
    • Experimental Boiling Point:

      157-159 °C Alfa Aesar
      320 F (160 °C)
      NIOSH XS9000000
      157-159 °C Alfa Aesar B23596
      157-159 °C SynQuest 67404, 1700-5-Z0
      157-159 °C Oakwood 235783
      157-159 °C LabNetwork LN00194442
    • Experimental Ionization Potent:

      8.83 Ev NIOSH XS9000000
    • Experimental Flash Point:

      47 °C Alfa Aesar
      96 F (35.5556 °C)
      NIOSH XS9000000
      47 °C Alfa Aesar
      47 °F (8.3333 °C)
      Alfa Aesar B23596
      47 °C SynQuest 67404, 1700-5-Z0
      42 °C Oakwood 235783
      47 °C LabNetwork LN00194442
    • Experimental Freezing Point:

      -31 F (-35 °C)
      NIOSH XS9000000
    • Experimental Gravity:

      20 g/mL Merck Millipore 1393
      20 g/l Merck Millipore 1393, 802651
      1.082 g/mL Alfa Aesar B23596
      1.082 g/mL SynQuest 1700-5-Z0
      1.083 g/mL Oakwood 235783
    • Experimental Refraction Index:

      1.525 Alfa Aesar B23596
      1.525 SynQuest 67404, 1700-5-Z0
  • Miscellaneous
    • Appearance:

      Colorless liquid with an aromatic odor. NIOSH XS9000000
    • Safety:

      10-20-51/53 Alfa Aesar B23596
      24/25-33-61 Alfa Aesar B23596
      3 Alfa Aesar B23596
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B23596
      Flammable/Harmful SynQuest 1700-5-Z0, 67404
      H226-H332-H411 Alfa Aesar B23596
      IRRITANT Matrix Scientific 097581
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar B23596
      Warning Alfa Aesar B23596
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH XS9000000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH XS9000000
    • Symptoms:

      Irritation eyes, skin, mucous membrane; dermatitis; drowsiness, incoordination, anesthesia; cough; liver, kidney injury NIOSH XS9000000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, liver, kidneys NIOSH XS9000000
    • Incompatibility:

      Acids, alkalis, oxidizers, reducing materials, water NIOSH XS9000000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash NIOSH XS9000000
    • Exposure Limits:

      NIOSH REL : TWA 50 ppm (250 mg/m 3 ) ST 75 ppm (375 mg/m 3 ) OSHA PEL ?: none NIOSH XS9000000
  • Gas Chromatography
    • Retention Index (Kovats):

      974 (estimated with error: 72) NIST Spectra mainlib_2538, replib_152309, replib_107273, replib_227848, replib_20626
      970 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 95498; 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
      944 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 100 C; CAS no: 95498; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: West, S.D.; Hall, R.C., Substituent contributions to the Kovats retention indices of benzene derivatives, J. Chromatogr. Sci., 13, 1975, 5-11.) NIST Spectra nist ri
      1361 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 95498; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Silanized white support; Data type: Kovats RI; Authors: Vernon, F.; Suratman, J.B., The retention index system applied to alkylbenzenes and monosubstituted derivatives, Chromatographia, 17(11), 1983, 600-604.) NIST Spectra nist ri
    • Retention Index (Lee):

      151 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 95498; Active phase: HP5-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 7, 2005, 500-508.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      951.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 95498; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      996 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 95498; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      942.8 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C(4min) =>4C/min =>130C =>25C/min =>200C(5min); CAS no: 95498; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Miermans, C.J.H.; van der Velde, L.E.; Frintrop, P.C.M., Analysis of volatile organic compounds, using the purge and trap injector coupled to a gas chromatograph/ion-trap mass spectrometer: Review of the results in Dutch surface water of the Rhine, Meuse, Northern Delta Area and Westerscheldt, over the period 1992-1997, Chemosphere, 40, 2000, 39-48.) NIST Spectra nist ri
      945 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 95498; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      956 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 95498; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      938 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 95498; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      985 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 95498; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      952 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 95498; Active phase: E-301; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados “Francisco Pintado Fe” (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri
      989 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; CAS no: 95498; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sorimachi, J.; Tanabe, A.; Mitobe, H.; Kuniaki, K.; Masaaki, S., Programmed temperature retention indices for volatile organic compounds on headspace GC/MS analysis, Niigata-ken Eisei Kogai Kenkyusho Nenpo, 11, 1995, 75-79.) NIST Spectra nist ri
      955 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 95498; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
      940 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 95498; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados “Francisco Pintado Fe” (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri
      1337.3 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 95498; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1288 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 95498; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      926.1 (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: 95498; 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
      933.6 (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: 95498; 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
      932 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 95498; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 156.2±9.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 47.2±0.0 °C
Index of Refraction: 1.524
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.49
ACD/KOC (pH 5.5): 1423.33
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.49
ACD/KOC (pH 7.4): 1423.33
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 117.7±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) = 3.18
 Log Kow (Exper. database match) = 3.42
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 161.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.63 (Mean VP of Antoine & Grain methods)
 MP (exp database): -35.6 deg C
 BP (exp database): 159 deg C
 VP (exp database): 3.43E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 113.8
 log Kow used: 3.42 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 374 mg/L (25 deg C)
 Exper. Ref: VALVANI,SC ET AL. (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 131.57 mg/L
 Wat Sol (Exper. database match) = 374.00
 Exper. Ref: VALVANI,SC ET AL. (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.41E-003 atm-m3/mole
 Group Method: 4.88E-003 atm-m3/mole
 Exper Database: 3.57E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.849E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.42 (exp database)
 Log Kaw used: -0.836 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.256
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5595
 Biowin2 (Non-Linear Model) : 0.4434
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6380 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4312 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4161
 Biowin6 (MITI Non-Linear Model): 0.3635
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3197
 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): 457 Pa (3.43 mm Hg)
 Log Koa (Koawin est ): 4.256
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.56E-009 
 Octanol/air (Koa) model: 4.43E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.37E-007 
 Mackay model : 5.25E-007 
 Octanol/air (Koa) model: 3.54E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.8174 E-12 cm3/molecule-sec
 Half-Life = 5.885 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 70.623 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.81E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 443.1
 Log Koc: 2.646 

 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 = 1.933 (BCF = 85.78)
 log Kow used: 3.42 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00357 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.333 hours
 Half-Life from Model Lake : 108.9 hours (4.537 days)

 Removal In Wastewater Treatment:
 Total removal: 61.68 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 8.13 percent
 Total to Air: 53.46 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.91 141 1000 
 Water 16.9 900 1000 
 Soil 72.2 1.8e+003 1000 
 Sediment 1.01 8.1e+003 0 
 Persistence Time: 487 hr




 

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