1-Iodopentane C5H11I structure

Flashcard maker : Ashlynn Thompson

C5H11I structure
Molecular FormulaC5H11I
Average mass198.045 Da
Density1.5±0.1 g/cm3
Boiling Point156.9±3.0 °C at 760 mmHg
Flash Point51.1±0.0 °C
Molar Refractivity38.2±0.3 cm3
Polarizability15.1±0.5 10-24cm3
Surface Tension30.4±3.0 dyne/cm
Molar Volume129.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -86 °C Alfa Aesar
      -86 °C Jean-Claude Bradley Open Melting Point Dataset 141, 14456
      -85.6 °C Jean-Claude Bradley Open Melting Point Dataset 19073
      -86 °C Alfa Aesar B20781
      -86 °C LabNetwork LN00223327
    • Experimental Boiling Point:

      154-156 °C Alfa Aesar
      154-156 °C Alfa Aesar B20781
      154-155 °C LabNetwork LN00223327
    • Experimental Flash Point:

      51 °C Alfa Aesar
      51 °C Alfa Aesar
      51 °F (10.5556 °C)
      Alfa Aesar B20781
      124 °C LabNetwork LN00223327
    • Experimental Gravity:

      20 g/mL Merck Millipore 3520
      20 g/l Merck Millipore 3520, 820740
      1.515 g/mL Alfa Aesar B20781
    • Experimental Refraction Index:

      1.495 Alfa Aesar B20781
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar B20781
      23-26-37 Alfa Aesar B20781
      3 Alfa Aesar B20781
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B20781
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B20781
      H226-H315-H319-H335 Alfa Aesar B20781
      P261-P280g-P305+P351+P338 Alfa Aesar B20781
      Warning Alfa Aesar B20781
  • Gas Chromatography
    • Retention Index (Kovats):

      933 (estimated with error: 45) NIST Spectra mainlib_233907, replib_8917, replib_22473
      917.8 (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: 628171; 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
      944.6 (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: 628171; 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
      1160 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 628171; 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):

      912.9 (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: 628171; 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
      928 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 628171; 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
      930 (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: 628171; 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
      907.4 (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: 628171; 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
    • Retention Index (Linear):

      903 (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: 628171; 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
      1164 (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: 628171; 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
      1166 (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: 628171; 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
      1175 (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: 628171; 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: 1.5±0.1 g/cm3
Boiling Point: 156.9±3.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 51.1±0.0 °C
Index of Refraction: 1.500
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 299.05
ACD/KOC (pH 5.5): 2059.40
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 299.05
ACD/KOC (pH 7.4): 2059.40
Polar Surface Area: 0 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 129.9±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) = 3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 158.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): -45.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.11 (Mean VP of Antoine & Grain methods)
 MP (exp database): -85.6 deg C
 BP (exp database): 155 deg C
 VP (exp database): 4.39E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 41.19
 log Kow used: 3.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 99.841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.71E-002 atm-m3/mole
 Group Method: 2.08E-002 atm-m3/mole
 Exper Database: 1.94E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.600E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.56 (KowWin est)
 Log Kaw used: -0.101 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.661
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7617
 Biowin2 (Non-Linear Model) : 0.8849
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0599 (weeks )
 Biowin4 (Primary Survey Model) : 3.8311 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3210
 Biowin6 (MITI Non-Linear Model): 0.1893
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5427
 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): 585 Pa (4.39 mm Hg)
 Log Koa (Koawin est ): 3.661
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.13E-009 
 Octanol/air (Koa) model: 1.12E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.85E-007 
 Mackay model : 4.1E-007 
 Octanol/air (Koa) model: 9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.8665 E-12 cm3/molecule-sec
 Half-Life = 2.766 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.196 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.98E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 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 = 2.038 (BCF = 109)
 log Kow used: 3.56 (estimated)

 Volatilization from Water:
 Henry LC: 0.0194 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.479 hours
 Half-Life from Model Lake : 134.1 hours (5.589 days)

 Removal In Wastewater Treatment:
 Total removal: 89.05 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 8.56 percent
 Total to Air: 80.44 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 17 66.4 1000 
 Water 30.1 360 1000 
 Soil 51.4 720 1000 
 Sediment 1.51 3.24e+003 0 
 Persistence Time: 206 hr




 

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