Ethyl iodide C2H5I structure

Flashcard maker : Jose Escobar

Molecular Formula C2H5I
Average mass 155.966 Da
Density 1.9±0.1 g/cm3
Boiling Point 72.8±3.0 °C at 760 mmHg
Flash Point 21.1±10.7 °C
Molar Refractivity 24.3±0.3 cm3
Polarizability 9.6±0.5 10-24cm3
Surface Tension 28.5±3.0 dyne/cm
Molar Volume 80.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -108 °C Alfa Aesar
      -108 °C Oxford University Chemical Safety Data (No longer updated) More details
      -111 °C Jean-Claude Bradley Open Melting Point Dataset 14022
      -111.1 °C Jean-Claude Bradley Open Melting Point Dataset 21311
      -108 °C Jean-Claude Bradley Open Melting Point Dataset 15864, 7344
      -108 °C Alfa Aesar A14444
      -108 °C SynQuest 55887, 1100-H-10
    • Experimental Boiling Point:

      70-73 °C Alfa Aesar
      71 °C Oxford University Chemical Safety Data (No longer updated) More details
      70-73 °C Alfa Aesar A14444
      71-72 °C SynQuest 55887, 1100-H-10
      69-73 °C Oakwood 043865
    • Experimental Flash Point:

      53 °C Alfa Aesar
      53 °C Alfa Aesar A14444
      73 °F (22.7778 °C)
      Alfa Aesar A14444
      72 °C SynQuest 55887, 1100-H-10
      72 °C Oakwood 043865
    • Experimental Gravity:

      20 g/mL Merck Millipore 1185
      20 g/l Merck Millipore 1185, 800896
      1.95 g/mL Alfa Aesar A14444
      1.932 g/mL SynQuest 1100-H-10
      1.94 g/mL Oakwood 043865
      1.92-1.95 g/l Fluorochem 148250
    • Experimental Refraction Index:

      1.512 Alfa Aesar A14444
      1.5123 SynQuest 1100-H-10
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable, but may discolour in light. Incompatible with strong bases, magnesium, strong oxidizing agents. Protect from light, moisture, air. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 330 mg kg-1, SCU-MUS LD50 1000 mg kg-1, IPR-GPG LD50 322 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-20/22-37/38-41-43 Alfa Aesar A14444
      20/21/22-37/38-41-43 Alfa Aesar A14444
      24-26-36/37 Alfa Aesar A14444
      3 Alfa Aesar A14444
      9-23-24-26-37/39-60 Alfa Aesar A14444
      Danger Alfa Aesar A14444
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A14444
      Flammable/Harmful/Irritant/Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon SynQuest 1100-H-10
      Gloves, safety glasses and good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      H318-H226-H302-H332-H317-H335-H315 Alfa Aesar A14444
      Harmful/Irritant/Moisture Sensitive/Light Sensitive SynQuest 1100-H-10, 55887
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A14444
  • Gas Chromatography
    • Retention Index (Kovats):

      634 (estimated with error: 45) NIST Spectra mainlib_133586, replib_154978, replib_227637
      607 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 75036; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      614 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 75036; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      621 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 75036; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      586 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 75036; Active phase: Porapack Q; Carrier gas: N2; Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
      617.6 (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: 75036; 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
      638.9 (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: 75036; 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
      591 (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: 75036; 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
      598 (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: 75036; 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
      609 (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: 75036; 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
      896.49 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 75036; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      899.84 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 75036; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      901.65 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 75036; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      892 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 75 C; CAS no: 75036; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Kieselgur (60-100 mesh); Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      601 (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: 75036; 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.) NIST Spectra nist ri
      600 (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: 75036; 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
      602 (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: 75036; 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
      600.4 (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: 75036; 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
      621 (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: 75036; 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
      616.3 (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: 75036; 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
      880 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 75036; 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):

      602 (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: 75036; 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
      616 (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: 75036; 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
      881 (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: 75036; 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
      876 (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: 75036; 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: 1.9±0.1 g/cm3
Boiling Point: 72.8±3.0 °C at 760 mmHg
Vapour Pressure: 127.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.4±0.0 kJ/mol
Flash Point: 21.1±10.7 °C
Index of Refraction: 1.516
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.90
ACD/KOC (pH 5.5): 347.56
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.90
ACD/KOC (pH 7.4): 347.56
Polar Surface Area: 0 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 80.4±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) = 2.08
 Log Kow (Exper. database match) = 2.00
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 88.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): -82.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 130 (Mean VP of Antoine & Grain methods)
 MP (exp database): -111.1 deg C
 BP (exp database): 72.5 deg C
 VP (exp database): 1.36E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1398
 log Kow used: 2.00 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4000 mg/L (25 deg C)
 Exper. Ref: HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3210.9 mg/L
 Wat Sol (Exper. database match) = 4000.00
 Exper. Ref: HORVATH,AL ET AL. (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.30E-003 atm-m3/mole
 Group Method: 7.39E-003 atm-m3/mole
 Exper Database: 6.93E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.908E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.00 (exp database)
 Log Kaw used: -0.548 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.548
 Log Koa (experimental database): 2.590

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6733
 Biowin2 (Non-Linear Model) : 0.6887
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8545 (weeks )
 Biowin4 (Primary Survey Model) : 3.6227 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2980
 Biowin6 (MITI Non-Linear Model): 0.1783
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7825
 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): 1.81E+004 Pa (136 mm Hg)
 Log Koa (Exp database): 2.590
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.65E-010 
 Octanol/air (Koa) model: 9.55E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.98E-009 
 Mackay model : 1.32E-008 
 Octanol/air (Koa) model: 7.64E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5576 E-12 cm3/molecule-sec
 Half-Life = 19.183 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.61E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.201E-009 L/mol-sec
 Kb Half-Life at pH 8: 9.977E+006 years 
 Kb Half-Life at pH 7: 9.977E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.840 (BCF = 6.918)
 log Kow used: 2.00 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00693 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.38 hours
 Half-Life from Model Lake : 119.8 hours (4.991 days)

 Removal In Wastewater Treatment:
 Total removal: 73.34 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.93 percent
 Total to Air: 72.37 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 47 460 1000 
 Water 42.7 360 1000 
 Soil 10.2 720 1000 
 Sediment 0.151 3.24e+003 0 
 Persistence Time: 148 hr




 

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