Propyl ether C6H14O structure

C6H14O structure
Molecular Formula C6H14O
Average mass 102.175 Da
Density 0.8±0.1 g/cm3
Boiling Point 90.2±3.0 °C at 760 mmHg
Flash Point 4.4±0.0 °C
Molar Refractivity 31.6±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 22.1±3.0 dyne/cm
Molar Volume 133.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-19-66-67 Alfa Aesar B21423
      3 Alfa Aesar B21423
      9-16-29-33 Alfa Aesar B21423
      Danger Alfa Aesar B21423
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B21423
      H225-H336-EUH019-EUH066 Alfa Aesar B21423
      P210-P261-P280-P303+P361+P353-P405-P501a Alfa Aesar B21423
  • Gas Chromatography
    • Retention Index (Kovats):

      694 (estimated with error: 68) NIST Spectra mainlib_134138, replib_118157, replib_19946
      687 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 111433; Active phase: SE-30; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
      691 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 111433; Active phase: SE-30; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
      656 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 111433; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 111433; 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
      656.8 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 111433; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      657 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 111433; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
      661 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 70 C; CAS no: 111433; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 111433; 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
      664 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 111433; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 111433; Active phase: Apiezon L; 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
      655.2 (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: 111433; 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
      659 (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: 111433; 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
      660 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 111433; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601.) NIST Spectra nist ri
      773 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 111433; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
      794 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 111433; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
      768 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 111433; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      769 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 111433; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111433; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      770 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 111433; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      775 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 111433; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 111433; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      676 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111433; 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
      681.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 111433; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      664 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111433; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      666 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 111433; Active phase: SE-30; Data type: Normal alkane RI; Authors: Grobler, A.; Balizs, G., Investigations on mixed gas chromatographic stationary phases. Part 3: A generalized approximation of retention indices for polar-nonpoalar stationary phase mixtures, J. Chromatogr. Sci., 19, 1981, 46-51.) NIST Spectra nist ri
      687 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 111433; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      693.6 (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: 111433; 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
      766 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 111433; 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
      770.2 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 111433; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      680 (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: 111433; 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
      782 (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: 111433; 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: 0.8±0.1 g/cm3
Boiling Point: 90.2±3.0 °C at 760 mmHg
Vapour Pressure: 64.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.3±0.0 kJ/mol
Flash Point: 4.4±0.0 °C
Index of Refraction: 1.388
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.30
ACD/KOC (pH 5.5): 289.64
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.30
ACD/KOC (pH 7.4): 289.64
Polar Surface Area: 9 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 133.9±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) = 2.03
 Log Kow (Exper. database match) = 2.03
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 97.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -75.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 64.8 (Mean VP of Antoine & Grain methods)
 MP (exp database): -126.1 deg C
 BP (exp database): 90 deg C
 VP (exp database): 6.25E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2128
 log Kow used: 2.03 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4900 mg/L (25 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5527.8 mg/L
 Wat Sol (Exper. database match) = 4900.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.68E-003 atm-m3/mole
 Group Method: 1.81E-003 atm-m3/mole
 Exper Database: 2.20E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.094E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (exp database)
 Log Kaw used: -1.046 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.076
 Log Koa (experimental database): 2.970

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3515
 Biowin2 (Non-Linear Model) : 0.1334
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9647 (weeks )
 Biowin4 (Primary Survey Model) : 3.6906 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6081
 Biowin6 (MITI Non-Linear Model): 0.7730
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5236
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 8.33E+003 Pa (62.5 mm Hg)
 Log Koa (Exp database): 2.970
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.6E-010 
 Octanol/air (Koa) model: 2.29E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.3E-008 
 Mackay model : 2.88E-008 
 Octanol/air (Koa) model: 1.83E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.8882 E-12 cm3/molecule-sec
 Half-Life = 0.512 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.145 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.09E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.95
 Log Koc: 1.175 

 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 = 0.863 (BCF = 7.296)
 log Kow used: 2.03 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0022 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.301 hours
 Half-Life from Model Lake : 98.95 hours (4.123 days)

 Removal In Wastewater Treatment:
 Total removal: 47.87 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.39 percent
 Total to Air: 46.41 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.4 13.9 1000 
 Water 54 360 1000 
 Soil 35.4 720 1000 
 Sediment 0.197 3.24e+003 0 
 Persistence Time: 122 hr




 

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