Di-iso-propylcarbinol C7H16O structure – Flashcards

Flashcard maker : Tilly Wilkinson

C7H16O structure
Molecular Formula C7H16O
Average mass 116.201 Da
Density 0.8±0.1 g/cm3
Boiling Point 138.7±0.0 °C at 760 mmHg
Flash Point 37.2±0.0 °C
Molar Refractivity 35.9±0.3 cm3
Polarizability 14.2±0.5 10-24cm3
Surface Tension 25.1±3.0 dyne/cm
Molar Volume 142.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -70 °C Alfa Aesar
      -70 °C Jean-Claude Bradley Open Melting Point Dataset 1529
      -8 °C Jean-Claude Bradley Open Melting Point Dataset 13489
      -70 °C Alfa Aesar B20821
    • Experimental Boiling Point:

      139-140 °C Alfa Aesar
      139-140 °C Alfa Aesar B20821
      139-140 °C LabNetwork LN00241958
    • Experimental Flash Point:

      37 °C Alfa Aesar
      37 °C Alfa Aesar
      37 °F (2.7778 °C)
      Alfa Aesar B20821
      37 °C LabNetwork LN00241958
    • Experimental Gravity:

      0.828 g/mL Alfa Aesar B20821
    • Experimental Solubility:

      -1.22 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Miscellaneous
    • Safety:

      10 Alfa Aesar B20821
      23 Alfa Aesar B20821
      3 Alfa Aesar B20821
      Danger Biosynth W-105283
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B20821
      GHS02; GHS05; GHS07 Biosynth W-105283
      H226 Alfa Aesar B20821
      H226; H302; H315; H318; H335 Biosynth W-105283
      P261 Alfa Aesar B20821
      P261; P280; P305+P351+P338 Biosynth W-105283
      Warning Alfa Aesar B20821
  • Gas Chromatography
    • Retention Index (Kovats):

      751 (estimated with error: 41) NIST Spectra mainlib_230228, replib_1891, replib_27538, replib_333924
      820 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 600362; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      831 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 600362; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Lee):

      132.11 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 600362; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      821 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 600362; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 600362; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 600362; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      828 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 600362; Active phase: OV-101; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 600362; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      823.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 600362; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1157 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 600362; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 600362; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1187 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 600362; Active phase: Supelcowax; Data type: Normal alkane RI; Authors: Garneau, F.X.; Bouhajib, M.; Collin, G.J.; Gagnon, M.; ApSimon, J.W., The glycosidically bound volatile compounds of Picea mariana (Mill.) B.S.P., J. Essent. Oil Res., 6, 1994, 43-46.) NIST Spectra nist ri
    • Retention Index (Linear):

      838 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 600362; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      827 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 600362; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 138.7±0.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.8±6.0 kJ/mol
Flash Point: 37.2±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.19
ACD/KOC (pH 5.5): 243.97
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.19
ACD/KOC (pH 7.4): 243.97
Polar Surface Area: 20 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 142.7±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) = 2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 133.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): -62.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.53 (Mean VP of Antoine & Grain methods)
 MP (exp database): <-70 deg C
 BP (exp database): 138.7 deg C
 VP (exp database): 3.00E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5459
 log Kow used: 2.09 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7000 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11093 mg/L
 Wat Sol (Exper. database match) = 7000.00
 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 : 2.34E-005 atm-m3/mole
 Group Method: 6.58E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.087E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.09 (KowWin est)
 Log Kaw used: -3.019 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.109
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8510
 Biowin2 (Non-Linear Model) : 0.9225
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1023 (weeks )
 Biowin4 (Primary Survey Model) : 3.8095 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3772
 Biowin6 (MITI Non-Linear Model): 0.4884
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1530
 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): 400 Pa (3 mm Hg)
 Log Koa (Koawin est ): 5.109
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.5E-009 
 Octanol/air (Koa) model: 3.16E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.71E-007 
 Mackay model : 6E-007 
 Octanol/air (Koa) model: 2.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.8541 E-12 cm3/molecule-sec
 Half-Life = 0.675 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.096 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.35E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.855
 Log Koc: 0.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.912 (BCF = 8.17)
 log Kow used: 2.09 (estimated)

 Volatilization from Water:
 Henry LC: 2.34E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 28.07 hours (1.17 days)
 Half-Life from Model Lake : 396.6 hours (16.53 days)

 Removal In Wastewater Treatment:
 Total removal: 3.58 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.22 percent
 Total to Air: 1.27 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.8 16.2 1000 
 Water 30.2 360 1000 
 Soil 67.9 720 1000 
 Sediment 0.118 3.24e+003 0 
 Persistence Time: 402 hr




 

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