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ChemSpider 2D Image | 1-Iodopropane | C3H7I

1-Iodopropane

  • Molecular FormulaC3H7I
  • Average mass169.992 Da
  • Monoisotopic mass169.959229 Da
  • ChemSpider ID31029

More details:



Featured data source



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

107-08-4 [RN]
1-Iodopropane [ACD/IUPAC Name] [Wiki]
1-Iodopropane [French] [ACD/IUPAC Name]
1-Iodpropan [German] [ACD/IUPAC Name]
203-460-2 [EINECS]
iodeto de n-propila [Portuguese]
ND3629KE2K
n-Propyl iodide
Propane, 1-iodo- [ACD/Index Name]
Propane, iodo-
More...

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

MFCD00001095 [DBID]
171883_ALDRICH [DBID]
UN2392 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details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

      Stable, but may discolour on exposure to light. Incompatible with strong oxidizing agents, strong bases.Flammable. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 650 mg kg-1, IVN-MUS LD50 300 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      10-20-52/53 Alfa Aesar A14388
      3 Alfa Aesar A14388
      9-36-60-61 Alfa Aesar A14388
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A14388
      Flammable/Harmful/Irritant/Light Sensitive/Keep Cold SynQuest 1100-H-X9
      Flammable/Irritant SynQuest 1100-H-X9, 65590
      H226-H332-H412 Alfa Aesar A14388
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A14388
      R10,R20,R36/37/38,R52/53 SynQuest 1100-H-X9
      S9,S16,S23,S24/25,S26,S33,S36/37/39,S45,S61 SynQuest 1100-H-X9
      Safety glasses, gloves, good ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14388
  • Gas Chromatography
    • Retention Index (Kovats):

      734 (estimated with error: 45) NIST Spectra mainlib_125449, replib_107370, replib_227651
      715 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 107084; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      720.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 70 C; CAS no: 107084; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      711 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107084; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Acids for GC Analysis, Marcel Dekker, Inc., New York - Basel, 2001, 221.) NIST Spectra nist ri
      705 (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: 107084; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 107084; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Dimov, N.; Milina, R., Precalculation of gas chromatographic retention indices of linear 1-halogenoalkanes, J. Chromatogr., 463, 1989, 159-164.) NIST Spectra nist ri
      698 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 60 m; Column type: Capillary; CAS no: 107084; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Helmig, D.; Greenberg, J., Artifact formation from the use of potassium-iodide-based ozone traps during atmospheric sampling of trace organic gases, J. Hi. Res. Chromatogr., 18, 1995, 15-18.) NIST Spectra nist ri
      700 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 60 m; Column type: Capillary; CAS no: 107084; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Helmig, D.; Greenberg, J., Artifact formation from the use of potassium-iodide-based ozone traps during atmospheric sampling of trace organic gases, J. Hi. Res. Chromatogr., 18, 1995, 15-18.) NIST Spectra nist ri
      702.2 (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: 107084; 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
      719 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 107084; 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
      726 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 107084; Active phase: C78, Branched paraffin; Data type: Normal alkane RI; Authors: Dallos, A.; Kresz, R.; Kovats, E., Solvation properties and limiting activity coefficients of halogenated hydrocarbons in C78H158 branched saturated alkane solvent, Fluid Phase Equilib., 210, 2003, 57-67.) NIST Spectra nist ri
      706.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 107084; Active phase: Silicone oil; Carrier gas: N2; Data type: Normal alkane RI; Authors: Hepburn, D.R.; Hudson, H.R., Gas chromatography of alkyl halides on a silicone oil capillary column, J. Chromatogr., 103, 1975, 166-169.) NIST Spectra nist ri
      975 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 107084; 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):

      700 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 107084; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      729 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 107084; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Helmig, D.; Greenberg, J., Artifact formation from the use of potassium-iodide-based ozone traps during atmospheric sampling of trace organic gases, J. Hi. Res. Chromatogr., 18, 1995, 15-18.) NIST Spectra nist ri
      719 (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: 107084; 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
      971 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 107084; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      965 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 107084; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 102.9±3.0 °C at 760 mmHg
Vapour Pressure: 38.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.1±0.0 kJ/mol
Flash Point: 44.4±0.0 °C
Index of Refraction: 1.509
Molar Refractivity: 28.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.19
ACD/KOC (pH 5.5): 549.25
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.19
ACD/KOC (pH 7.4): 549.25
Polar Surface Area: 0 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 96.9±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -101.3 deg C
    BP  (exp database):  102.6 deg C
    VP  (exp database):  4.31E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  390.3
       log Kow used: 2.57 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1070 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1016.3 mg/L
    Wat Sol (Exper. database match) =  1070.00
       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 :   9.69E-003  atm-m3/mole
   Group Method:   1.04E-002  atm-m3/mole
   Exper Database: 9.01E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.224E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -0.434  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6666
   Biowin2 (Non-Linear Model)     :   0.6445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8235  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3057
   Biowin6 (MITI Non-Linear Model):   0.1819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  5.75E+003 Pa (43.1 mm Hg)
  Log Koa (Koawin est  ): 3.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-010 
       Octanol/air (Koa) model:  2.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-008 
       Mackay model           :  4.18E-008 
       Octanol/air (Koa) model:  1.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2058 E-12 cm3/molecule-sec
      Half-Life =     8.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   106.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.03E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.870E-011  L/mol-sec
  Kb Half-Life at pH 8: 3.741E+008  years  
  Kb Half-Life at pH 7: 3.741E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.281 (BCF = 19.11)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.00901 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.415  hours
    Half-Life from Model Lake :      124.8  hours   (5.198 days)

 Removal In Wastewater Treatment:
    Total removal:              78.17  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.58  percent
    Total to Air:               76.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.1            213          1000       
   Water     40.4            360          1000       
   Soil      21.2            720          1000       
   Sediment  0.315           3.24e+003    0          
     Persistence Time: 155 hr




                    

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