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ChemSpider 2D Image | Tetrahydropyran | C5H10O

Tetrahydropyran

  • Molecular FormulaC5H10O
  • Average mass86.132 Da
  • Monoisotopic mass86.073166 Da
  • ChemSpider ID8554

More details:



Featured data source



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

142-68-7 [RN]
205-552-8 [EINECS]
2H-Pyran, tetrahydro- [ACD/Index Name]
2H-Tetrahydropyran
MFCD00006585 [MDL number]
Oxane
Pentamethylene oxide
Peroxan
T6OTJ [WLN]
More...

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

293105_ALDRICH [DBID]
AI3-16499 [DBID]
AIDS212447 [DBID]
AIDS-212447 [DBID]
HSDB 126 [DBID]
NSC 65448 [DBID]
NSC65448 [DBID]
ZINC01692451 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      708 (estimated with error: 68) NIST Spectra mainlib_229215, replib_599, replib_118798
      709 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 142687; 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
      714 (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: 142687; 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: 142687; 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
      729 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 142687; 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
      720 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 142687; Active phase: Apiezon L; Carrier gas: H2; Data type: Kovats RI; Authors: Jonas, J.; Janak, J.; Kratochvil, M., Structural investigations with the aid of Kovats retention index system on one (nonpolar) stationary phase, J. Gas Chromatogr., , 1966, 332-335.) NIST Spectra nist ri
      740 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 142687; Active phase: Apiezon L; Data type: Kovats RI; Authors: Jonas, J.; Kratochvil, M.; Gross, H.; Janak, J., Uber .alpha.-halogenather XXV. Verwendung des Kovatsschen retentionsiondexsystems zur identifizierung von acetalen der tetrahydropyranreihe, Collect. Czech. Chem. Commun., 31, 1966, 2399-2409., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 142687; Active phase: Apiezon L; Carrier gas: H2; Data type: Kovats RI; Authors: Jonas, J.; Janak, J.; Kratochvil, M., Structural investigations with the aid of Kovats retention index system on one (nonpolar) stationary phase, J. Gas Chromatogr., , 1966, 332-335.) NIST Spectra nist ri
      697 (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: 142687; 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.) NIST Spectra nist ri
      1010 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 142687; 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
      965 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 142687; 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
      969 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 142687; 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
      972 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 142687; 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
      988 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 142687; 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):

      689 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 142687; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 142687; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 21(10), 1998, 565-568, In original 565-568.) NIST Spectra nist ri
      690 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 142687; 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
      691.7 (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: 142687; 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
      736 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 142687; Active phase: Apieson L; Carrier gas: not specified; Substrate: not specified; Data type: Normal alkane RI; Authors: Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds, in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133.) NIST Spectra nist ri
      714 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 142687; Active phase: Apieson L; Carrier gas: not specified; Substrate: not specified; Data type: Normal alkane RI; Authors: Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds, in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133.) NIST Spectra nist ri
      930 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 142687; 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
      932.3 (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: 142687; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 88.0±0.0 °C at 760 mmHg
Vapour Pressure: 70.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.5±3.0 kJ/mol
Flash Point: -15.6±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 24.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.28
ACD/KOC (pH 5.5): 81.39
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.28
ACD/KOC (pH 7.4): 81.39
Polar Surface Area: 9 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 97.5±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) =  1.43
    Log Kow (Exper. database match) =  0.95
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  96.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  70.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45 deg C
    BP  (exp database):  88 deg C
    VP  (exp database):  7.15E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.963e+004
       log Kow used: 0.95 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.02e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63799 mg/L
    Wat Sol (Exper. database match) =  80200.00
       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 :   1.12E-004  atm-m3/mole
   Group Method:   1.47E-004  atm-m3/mole
   Exper Database: 1.25E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.053E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (exp database)
  Log Kaw used:  -2.292  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.242
      Log Koa (experimental database):  3.220

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3592
   Biowin2 (Non-Linear Model)     :   0.1619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0002  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5560
   Biowin6 (MITI Non-Linear Model):   0.7530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0212
 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):  9.53E+003 Pa (71.5 mm Hg)
  Log Koa (Exp database): 3.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-010 
       Octanol/air (Koa) model:  4.07E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-008 
       Mackay model           :  2.52E-008 
       Octanol/air (Koa) model:  3.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4704 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.83E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.003
      Log Koc:  0.954 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.294  hours
    Half-Life from Model Lake :      135.6  hours   (5.649 days)

 Removal In Wastewater Treatment:
    Total removal:               7.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                5.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.31            18.6         1000       
   Water     47              360          1000       
   Soil      47.6            720          1000       
   Sediment  0.0932          3.24e+003    0          
     Persistence Time: 230 hr




                    

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