Isopropyl chloride C3H7Cl structure

Flashcard maker : Daniel Jimmerson

Molecular Formula C3H7Cl
Average mass 78.541 Da
Density 0.9±0.1 g/cm3
Boiling Point 37.3±8.0 °C at 760 mmHg
Flash Point -35.0±0.0 °C
Molar Refractivity 20.8±0.3 cm3
Polarizability 8.2±0.5 10-24cm3
Surface Tension 18.9±3.0 dyne/cm
Molar Volume 89.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -117 °C TCI C0267
      -117 °C Alfa Aesar
      -118 °C Oxford University Chemical Safety Data (No longer updated) More details
      -118 °C Jean-Claude Bradley Open Melting Point Dataset 15241
      -117 °C Jean-Claude Bradley Open Melting Point Dataset 13179, 2492
      -117.2 °C Jean-Claude Bradley Open Melting Point Dataset 21297
      -117 °C Alfa Aesar L04535
      -118 °C Biosynth Q-200264
      -123 °C Biosynth J-504537
      -118 °C (Literature) LabNetwork LN00195601
    • Experimental Boiling Point:

      35-36 °C Alfa Aesar
      36 °C Oxford University Chemical Safety Data (No longer updated) More details
      35-36 °C Alfa Aesar L04535
      35 °C Biosynth Q-200264
      37.3 °C Biosynth J-504537
      34-36 °C (Literature) LabNetwork LN00195601
    • Experimental Flash Point:

      -35 °C Alfa Aesar
      -35 °C Oxford University Chemical Safety Data (No longer updated) More details
      -35 °C Alfa Aesar
      -21 °C Biosynth Q-200264
      -35 °F (-37.2222 °C)
      Alfa Aesar L04535
      -32 °C LabNetwork LN00195601
    • Experimental Gravity:

      20 g/mL Merck Millipore 1419
      20 g/l Merck Millipore 1419, 802809
      0.859 g/mL Biosynth Q-200264
      0.86 g/mL Alfa Aesar L04535
      -21 g/mL Biosynth Q-200264
      -35 g/mL Biosynth J-504537
    • Experimental Refraction Index:

      1.378 Alfa Aesar L04535
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -117 °C TCI
      -117 °C TCI C0267
  • Miscellaneous
    • Appearance:

      Colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong oxidizing agents, strongbases. Highly flammable – note low flash point. Coolto zero C before opening. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20/21/22 Alfa Aesar L04535
      29-Sep Alfa Aesar L04535
      3 Alfa Aesar L04535
      9/29/2013 12:00:00 AM Alfa Aesar L04535
      9-29 Alfa Aesar L04535
      Danger Alfa Aesar L04535
      Danger Biosynth Q-200264
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L04535
      FLAMMABLE / HARMFUL Alfa Aesar L04535
      GHS02; GHS07 Biosynth Q-200264
      H224-H302-H312-H332 Alfa Aesar L04535
      H225; H302; H312; H332 Biosynth Q-200264
      P210; P280 Biosynth Q-200264
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar L04535
      Safety glasses, good ventilation. If gloves are required,butyl rubber is suggested. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      460 (estimated with error: 72) NIST Spectra mainlib_229273, replib_125427, replib_398
      479 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 80 C; CAS no: 75296; Active phase: Squalane; Carrier gas: N2; Substrate: Chezasorb AW-HMDS; Data type: Kovats RI; Authors: Pacakova, V.; Vojtechova, H.; Coufal, P., Reaction gas chromatography: study of the photodecomposition of halogenated hydrocarbons, Chromatographia, 25(7), 1988, 621-626.) NIST Spectra nist ri
      475 (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: 75296; 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
      477 (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: 75296; 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
      478 (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: 75296; 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
      480 (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: 75296; 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
      488 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 75296; 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
      490 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 75296; 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):

      496 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75296; 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: 75296; 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: 75296; 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: 75296; 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: 75296; 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
      494.5 (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: 75296; 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
      507 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 75296; 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
      507.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 75296; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
      477 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 36 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 240 C; CAS no: 75296; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huang, C.; Liang, H.; Han, S., The analysis of organic compounds in waste water by gas extraction/thermal desorption/gas chromatography-mass spectrometry, Chin. J. Chromatogr., 14(6), 1996, 421-424.) NIST Spectra nist ri
      483 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 75296; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri
    • Retention Index (Linear):

      490.72 (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: 75296; 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
      491.4 (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: 75296; 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
      491 (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: 75296; 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: 37.3±8.0 °C at 760 mmHg
Vapour Pressure: 488.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.0±3.0 kJ/mol
Flash Point: -35.0±0.0 °C
Index of Refraction: 1.379
Molar Refractivity: 20.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.88
ACD/KOC (pH 5.5): 295.78
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.88
ACD/KOC (pH 7.4): 295.78
Polar Surface Area: 0 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 18.9±3.0 dyne/cm
Molar Volume: 89.8±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) = 2.00
 Log Kow (Exper. database match) = 1.90
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 33.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -114.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 509 (Mean VP of Antoine & Grain methods)
 MP (exp database): -117.2 deg C
 BP (exp database): 35.7 deg C
 VP (exp database): 5.15E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3138
 log Kow used: 1.90 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3100 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4853.5 mg/L
 Wat Sol (Exper. database match) = 3100.00
 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 : 1.45E-002 atm-m3/mole
 Group Method: 1.47E-002 atm-m3/mole
 Exper Database: 1.75E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.676E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.90 (exp database)
 Log Kaw used: -0.145 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.045
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5988
 Biowin2 (Non-Linear Model) : 0.5101
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8524 (weeks )
 Biowin4 (Primary Survey Model) : 3.6338 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4297
 Biowin6 (MITI Non-Linear Model): 0.3913
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4964
 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): 6.87E+004 Pa (515 mm Hg)
 Log Koa (Koawin est ): 2.045
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.37E-011 
 Octanol/air (Koa) model: 2.72E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.58E-009 
 Mackay model : 3.5E-009 
 Octanol/air (Koa) model: 2.18E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8351 E-12 cm3/molecule-sec
 Half-Life = 12.808 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.54E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.496E-012 L/mol-sec
 Kb Half-Life at pH 8: 2.313E+009 years 
 Kb Half-Life at pH 7: 2.313E+010 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.763 (BCF = 5.794)
 log Kow used: 1.90 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0175 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.934 hours (56.04 min)
 Half-Life from Model Lake : 84.5 hours (3.521 days)

 Removal In Wastewater Treatment:
 Total removal: 87.25 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.65 percent
 Total to Air: 86.57 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 48.9 279 1000 
 Water 46.7 360 1000 
 Soil 4.23 720 1000 
 Sediment 0.149 3.24e+003 0 
 Persistence Time: 133 hr




 

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