ChemSpider 2D Image | 1-Iodohexane | C6H13I

1-Iodohexane

  • Molecular FormulaC6H13I
  • Average mass212.072 Da
  • Monoisotopic mass212.006180 Da
  • ChemSpider ID12010

More details:

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

1-Iodhexan [German] [ACD/IUPAC Name]
1-Iodohexane [ACD/IUPAC Name]
1-Iodohexane [French] [ACD/IUPAC Name]
247-034-4 [EINECS]
638-45-9 [RN]
Hexane, 1-iodo- [ACD/Index Name]
Hexyl iodide
MFCD00001102 [MDL number]
[638-45-9] [RN]
1346599-58-3 [RN]
More...

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

238287_ALDRICH [DBID]
57890_FLUKA [DBID]
NSC 9251 [DBID]
NSC9251 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      23-26-37-60 Alfa Aesar A13784
      26-37 Alfa Aesar A13784
      36/37/38 Alfa Aesar A13784
      H315-H319-H335 Alfa Aesar A13784
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13784
      Warning Alfa Aesar A13784
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13784
  • Gas Chromatography

    • Retention Index (Kovats):

      1032 (estimated with error: 45) NIST Spectra mainlib_133578, replib_9878, replib_233655
      1045.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 638459; 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
      1011.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 100 C; CAS no: 638459; Active phase: Squalane; Carrier gas: H2/N2=3/1; Substrate: Celite; Data type: Kovats RI; Authors: Evans, M.B.; Smith, J.F., Gas chromatography in qualitative analysis. IV. An investigation of the changes in relative rentention data accompanying the oxidation of apolar stationary phases, J. Chromatogr., 28, 1967, 277-284.) NIST Spectra nist ri
      1257 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 638459; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G., Gas Chromatographic Identification of Alkyl Radicals Formed in Plasma Radiofrequency Discharges by Using Iodine as a Scavenger, J. Chromatogr., 303, 1984, 61-66.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1018 (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: 638459; 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
      1019.2 (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: 638459; 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
      1032 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 638459; 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
      1033 (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: 638459; 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

    • Retention Index (Linear):

      1008 (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: 638459; 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
      1021 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 638459; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1272 (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)=>8C/min=>200(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: 638459; Active phase: HP-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
      1275 (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: 638459; 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
      1286 (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: 638459; 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, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 181.2±3.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 61.1±0.0 °C
Index of Refraction: 1.497
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 637.04
ACD/KOC (pH 5.5): 3538.53
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 637.04
ACD/KOC (pH 7.4): 3538.53
Polar Surface Area: 0 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 146.4±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -74.2 deg C
    BP  (exp database):  181 deg C
    VP  (exp database):  1.40E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.27
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-002  atm-m3/mole
   Group Method:   2.94E-002  atm-m3/mole
   Exper Database: 2.81E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.650E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  0.060  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7550
   Biowin2 (Non-Linear Model)     :   0.8631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0289  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8108  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3287
   Biowin6 (MITI Non-Linear Model):   0.1931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5687
 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):  187 Pa (1.4 mm Hg)
  Log Koa (Koawin est  ): 3.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  2.4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  1.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2795 E-12 cm3/molecule-sec
      Half-Life =     2.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.135E-011  L/mol-sec
  Kb Half-Life at pH 8: 5.312E+008  years  
  Kb Half-Life at pH 7: 5.312E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.416 (BCF = 260.5)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.0281 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.516  hours
    Half-Life from Model Lake :      138.7  hours   (5.777 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    19.96  percent
    Total to Air:               72.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.2            48.6         1000       
   Water     23.3            360          1000       
   Soil      63.2            720          1000       
   Sediment  3.31            3.24e+003    0          
     Persistence Time: 265 hr

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