tert-Amyl chloride C5H11Cl structure – Flashcards

Flashcard maker : Robert Carter

Molecular Formula C5H11Cl
Average mass 106.594 Da
Density 0.9±0.1 g/cm3
Boiling Point 86.9±8.0 °C at 760 mmHg
Flash Point 3.4±16.5 °C
Molar Refractivity 30.0±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 21.8±3.0 dyne/cm
Molar Volume 122.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -73 °C Alfa Aesar
      -73 °C Oxford University Chemical Safety Data (No longer updated) More details
      -74 °C Jean-Claude Bradley Open Melting Point Dataset 13381
      -73 °C Jean-Claude Bradley Open Melting Point Dataset 15234, 2272
      -73.5 °C Jean-Claude Bradley Open Melting Point Dataset 22830
      -73 °C Alfa Aesar A11703
      -73 °C (Literature) LabNetwork LN00115278
    • Experimental Boiling Point:

      85-86 °C Alfa Aesar
      85-86 °C Oxford University Chemical Safety Data (No longer updated) More details
      85-86 °C Alfa Aesar A11703
      85-86 °C (Literature) LabNetwork LN00115278
    • Experimental Flash Point:

      -10 °C Alfa Aesar
      -10 °C Oxford University Chemical Safety Data (No longer updated) More details
      -10 °C Alfa Aesar
      -10 °F (-23.3333 °C)
      Alfa Aesar A11703
      -9 °C LabNetwork LN00115278
    • Experimental Gravity:

      0.866 g/mL Alfa Aesar A11703
    • Experimental Refraction Index:

      1.4042 Alfa Aesar A11703
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11 Alfa Aesar A11703
      26-37 Alfa Aesar A11703
      3 Alfa Aesar A11703
      Danger Alfa Aesar A11703
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A11703
      H225 Alfa Aesar A11703
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A11703
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      591 (estimated with error: 72) NIST Spectra mainlib_227753, replib_58840, replib_118181, replib_20060
      638 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 594365; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      642 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 594365; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      645 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 594365; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      650 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 594365; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      826 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 594365; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      837 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 594365; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      849 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 594365; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      664.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 594365; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      657 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594365; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 54(12), 1999, 1272-1279, In original 1272-1279., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594365; 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
      654.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 594365; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      671 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 594365; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri
      638 (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: 30 C; CAS no: 594365; Active phase: Squalane; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Tourres, D.A., Separation of mono- and dichloro-methyl butanes and of monochloro-methyl butenes by preparative gas chromatography, Chromatographia, 1, 1968, 437-442.) NIST Spectra nist ri
      641 (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: 50 C; CAS no: 594365; Active phase: Squalane; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Tourres, D.A., Separation of mono- and dichloro-methyl butanes and of monochloro-methyl butenes by preparative gas chromatography, Chromatographia, 1, 1968, 437-442.) NIST Spectra nist ri
    • Retention Index (Linear):

      647.88 (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: 594365; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 6, 1992, 76-82.) NIST Spectra nist ri
      647.89 (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: 594365; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 6, 1992, 76-82.) NIST Spectra nist ri
      648 (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: 594365; 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
      664 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 594365; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 86.9±8.0 °C at 760 mmHg
Vapour Pressure: 73.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.4±3.0 kJ/mol
Flash Point: 3.4±16.5 °C
Index of Refraction: 1.405
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.27
ACD/KOC (pH 5.5): 646.55
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.27
ACD/KOC (pH 7.4): 646.55
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 21.8±3.0 dyne/cm
Molar Volume: 122.5±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) = 2.94
 Log Kow (Exper. database match) = 2.52
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 61.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -86.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 69.3 (Mean VP of Antoine & Grain methods)
 MP (exp database): -73.5 deg C
 BP (exp database): 85.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 786.4
 log Kow used: 2.52 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 329 mg/L (25 deg C)
 Exper. Ref: KUHNE,R ET AL. (1995)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 815.79 mg/L
 Wat Sol (Exper. database match) = 329.00
 Exper. Ref: KUHNE,R ET AL. (1995)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.55E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.236E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.52 (exp database)
 Log Kaw used: 0.018 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.502
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4015
 Biowin2 (Non-Linear Model) : 0.1110
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5783 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4399 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5144
 Biowin6 (MITI Non-Linear Model): 0.4246
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2745
 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): 8.91E+003 Pa (66.8 mm Hg)
 Log Koa (Koawin est ): 2.502
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.37E-010 
 Octanol/air (Koa) model: 7.8E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.22E-008 
 Mackay model : 2.69E-008 
 Octanol/air (Koa) model: 6.24E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.3733 E-12 cm3/molecule-sec
 Half-Life = 7.789 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 93.464 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.96E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 96.63
 Log Koc: 1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.089E-014 L/mol-sec
 Kb Half-Life at pH 8: 7.110E+011 years 
 Kb Half-Life at pH 7: 7.110E+012 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.240 (BCF = 17.39)
 log Kow used: 2.52 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0255 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.077 hours
 Half-Life from Model Lake : 98.33 hours (4.097 days)

 Removal In Wastewater Treatment:
 Total removal: 90.89 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.21 percent
 Total to Air: 89.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 40.6 187 1000 
 Water 51.2 900 1000 
 Soil 7.75 1.8e+003 1000 
 Sediment 0.435 8.1e+003 0 
 Persistence Time: 154 hr




 

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