ChemSpider 2D Image | Isopropyl chloride | C3H7Cl

Isopropyl chloride

  • Molecular FormulaC3H7Cl
  • Average mass78.541 Da
  • Monoisotopic mass78.023628 Da
  • ChemSpider ID6121

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

200-858-8 [EINECS]
2-Chloropropane [ACD/IUPAC Name]
2-Chloropropane [French] [ACD/IUPAC Name]
2-Chloro-propane
2-Chlorpropan [German] [ACD/IUPAC Name]
2-Propyl chloride
75-29-6 [RN]
Isopropyl chloride [Wiki]
Propane, 2-chloro- [ACD/Index Name]
sec-Propyl chloride
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

02489_FLUKA [DBID]
240613_ALDRICH [DBID]
AI3-18025 [DBID]
BRN 1730782 [DBID]
C68563_ALDRICH [DBID]
CCRIS 874 [DBID]
HSDB 5204 [DBID]
MFCD00000995 [DBID]
UN2356 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • 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      Colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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      ORL-RAT LD50 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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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