tert-butyl chloride C4H9Cl structure

C4H9Cl structure
Molecular Formula C4H9Cl
Average mass 92.567 Da
Density 0.9±0.1 g/cm3
Boiling Point 50.6±0.0 °C at 760 mmHg
Flash Point 18.3±0.0 °C
Molar Refractivity 25.4±0.3 cm3
Polarizability 10.1±0.5 10-24cm3
Surface Tension 20.2±3.0 dyne/cm
Molar Volume 106.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Extremely flammable. Note low flash point. Incompatible with strong oxidizing agents.Vapour, being much denser than air, may travel considerable distances to a source of ignition. Hygroscopic. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11 Alfa Aesar A13004
      3 Alfa Aesar A13004
      9-16-29-33 Alfa Aesar A13004
      Danger Alfa Aesar A13004
      Danger Biosynth Q-200254
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13004
      GHS02 Biosynth Q-200254
      H225 Alfa Aesar A13004
      H225 Biosynth Q-200254
      Highly Flammable/Hygroscopic/Store under Argon/Keep Cold SynQuest 1100-5-22
      P210 Biosynth Q-200254
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A13004
      Safety glasses, good ventilation. The low flash point indicates that mixturesof this material with air may be ignited by contact with sources ofignition such as hot plates or hot water pipes. A naked
      flame is not requiredfor ignition. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      492 (estimated with error: 72) NIST Spectra mainlib_107667, replib_19593, replib_228235
      524 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 110 C; CAS no: 507200; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W (60-80 mesh); Data type: Kovats RI; Authors: Engewald, V.W.; Mai, H.; Muhlstadt, M., Gaschromatographische Charakterisierung von Chlorierungs-produkten des Isobutens, J. Prakt. Chem., 318(4), 1976, 565-574.) NIST Spectra nist ri
      518 (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: 507200; 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
      521 (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: 507200; 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
      523 (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: 507200; 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
      525 (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: 507200; 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
      530 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 507200; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
      533 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 507200; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      540 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 507200; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Interpretation of Gas Chromatographic Retention Indices in estimation of Structures of Isomeric Products of Radical Chlorinating of Alkyl Arenes, Zh. Org. Khim., 37(2), 2001, 283-293, In original 283-293., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 507200; 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: 507200; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 21(10), 1998, 565-568, In original 565-568., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 507200; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 507200; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Criteria for Evaluation of Elution Order of Isomeric Organic Compounds, Zh. Phys. Khim. (Rus.), 77(1), 2003, 92-98, In original 92-98., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 507200; 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
      536.7 (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: 507200; 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
      551 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 507200; 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
    • Retention Index (Linear):

      530.04 (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: 507200; 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
      530.66 (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: 507200; 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
      530 (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: 507200; 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: 0.9±0.1 g/cm3
Boiling Point: 50.6±0.0 °C at 760 mmHg
Vapour Pressure: 298.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.5±0.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.395
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.82
ACD/KOC (pH 5.5): 432.73
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.82
ACD/KOC (pH 7.4): 432.73
Polar Surface Area: 0 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 20.2±3.0 dyne/cm
Molar Volume: 106.0±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) = 2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 35.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): -99.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 293 (Mean VP of Antoine & Grain methods)
 MP (exp database): -26 deg C
 BP (exp database): 50 deg C
 VP (exp database): 3.07E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 994
 log Kow used: 2.45 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2880 mg/L (15 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2439.6 mg/L
 Wat Sol (Exper. database match) = 2880.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.92E-002 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.28E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.590E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.45 (KowWin est)
 Log Kaw used: -0.281 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.731
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4082
 Biowin2 (Non-Linear Model) : 0.1322
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6093 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4601 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5067
 Biowin6 (MITI Non-Linear Model): 0.4186
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2485
 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): 4.09E+004 Pa (307 mm Hg)
 Log Koa (Koawin est ): 2.731
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.33E-011 
 Octanol/air (Koa) model: 1.32E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.65E-009 
 Mackay model : 5.86E-009 
 Octanol/air (Koa) model: 1.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4080 E-12 cm3/molecule-sec
 Half-Life = 26.216 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.26E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.64
 Log Koc: 1.687 

 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 = 1.185 (BCF = 15.33)
 log Kow used: 2.45 (estimated)

 Volatilization from Water:
 Henry LC: 0.0128 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.026 hours
 Half-Life from Model Lake : 91.87 hours (3.828 days)

 Removal In Wastewater Treatment:
 Total removal: 83.45 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.24 percent
 Total to Air: 82.18 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 43.4 626 1000 
 Water 45 900 1000 
 Soil 11.2 1.8e+003 1000 
 Sediment 0.337 8.1e+003 0 
 Persistence Time: 177 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 35.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): -99.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 293 (Mean VP of Antoine & Grain methods)
 MP (exp database): -26 deg C
 BP (exp database): 50 deg C
 VP (exp database): 3.07E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 994
 log Kow used: 2.45 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2880 mg/L (15 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2439.6 mg/L
 Wat Sol (Exper. database match) = 2880.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.92E-002 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.28E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.590E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.45 (KowWin est)
 Log Kaw used: -0.281 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.731
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4082
 Biowin2 (Non-Linear Model) : 0.1322
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6093 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4601 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5067
 Biowin6 (MITI Non-Linear Model): 0.4186
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2485
 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): 4.09E+004 Pa (307 mm Hg)
 Log Koa (Koawin est ): 2.731
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.33E-011 
 Octanol/air (Koa) model: 1.32E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.65E-009 
 Mackay model : 5.86E-009 
 Octanol/air (Koa) model: 1.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4080 E-12 cm3/molecule-sec
 Half-Life = 26.216 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.26E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.64
 Log Koc: 1.687 

 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 = 1.185 (BCF = 15.33)
 log Kow used: 2.45 (estimated)

 Volatilization from Water:
 Henry LC: 0.0128 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.026 hours
 Half-Life from Model Lake : 91.87 hours (3.828 days)

 Removal In Wastewater Treatment:
 Total removal: 83.45 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.24 percent
 Total to Air: 82.18 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 43.4 626 1000 
 Water 45 900 1000 
 Soil 11.2 1.8e+003 1000 
 Sediment 0.337 8.1e+003 0 
 Persistence Time: 177 hr




 

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