ChemSpider 2D Image | 1,5-Pentanediol | C5H12O2

1,5-Pentanediol

  • Molecular FormulaC5H12O2
  • Average mass104.148 Da
  • Monoisotopic mass104.083733 Da
  • ChemSpider ID13839441

More details:



Featured data source



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

1,5-Dihydroxypentane
1,5-Pentamethylene glycol
1,5-Pentandiol [German] [ACD/IUPAC Name]
1,5-Pentanediol [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
1,5-Pentanediol [French] [ACD/Index Name] [ACD/IUPAC Name]
111-29-5 [RN]
203-854-4 [EINECS]
4-01-00-02540 [Beilstein]
MFCD00002978 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

07UXZ0SCST [DBID]
UNII-07UXZ0SCST [DBID]
76892_FLUKA [DBID]
AI3-03318 [DBID]
BRN 1560130 [DBID]
CCRIS 4693 [DBID]
MI 9804000 [DBID]
NSC 5927 [DBID]
NSC5927 [DBID]
P7703_SIAL [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-30375]
      colorless liquid Novochemy [NC-30375]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30375]
      22-36/37/38 Alfa Aesar A13998
      23-26-36/37-60 Alfa Aesar A13998
      36/37/38 Novochemy [NC-30375]
      GHS02; GHS07; GHS09 Novochemy [NC-30375]
      H302-H315-H319-H335 Alfa Aesar A13998
      H304; H403 Novochemy [NC-30375]
      P261; P262 Biosynth H-1745
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13998
      P305+P351+P338; P376; P270 Novochemy [NC-30375]
      R22 Novochemy [NC-30375]
      Warning Alfa Aesar A13998
      Warning Novochemy [NC-30375]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A13998
  • Gas Chromatography
    • Retention Index (Kovats):

      1004 (estimated with error: 41) NIST Spectra mainlib_229403, replib_63583, replib_1265
      1029 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 111295; Active phase: SE-30; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903.) NIST Spectra nist ri
      993 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 111295; 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 (Normal Alkane):

      1002.6 (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: 111295; 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
      2031.2 (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: 111295; 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):

      1016 (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: 111295; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 239.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.3±6.0 kJ/mol
Flash Point: 129.4±0.0 °C
Index of Refraction: 1.446
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.98
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.98
Polar Surface Area: 40 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 106.1±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00418  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -18 deg C
    BP  (exp database):  239 deg C
    VP  (exp database):  3.90E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.633e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.085e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-007  atm-m3/mole
   Group Method:   1.58E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.636E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -4.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0154
   Biowin2 (Non-Linear Model)     :   0.9774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2890  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9717
   Biowin6 (MITI Non-Linear Model):   0.9753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2316
 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):  0.52 Pa (0.0039 mm Hg)
  Log Koa (Koawin est  ): 5.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77E-006 
       Octanol/air (Koa) model:  3.66E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000208 
       Mackay model           :  0.000461 
       Octanol/air (Koa) model:  2.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5609 E-12 cm3/molecule-sec
      Half-Life =     0.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1954  hours   (81.4 days)
    Half-Life from Model Lake :  2.14E+004  hours   (891.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.55            20.4         1000       
   Water     40.5            208          1000       
   Soil      56.9            416          1000       
   Sediment  0.0712          1.87e+003    0          
     Persistence Time: 262 hr




                    

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