Found 164 results

Search term: MF = 'C_{5}H_{6}O_{2}'

ChemSpider 2D Image | SC4751000 | C5H6O2

SC4751000

  • Molecular FormulaC5H6O2
  • Average mass98.100 Da
  • Monoisotopic mass98.036781 Da
  • ChemSpider ID21069

More details:






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

228-028-0 [EINECS]
4-Pentinsäure [German] [ACD/IUPAC Name]
4-Pentynoic acid [ACD/Index Name] [ACD/IUPAC Name]
6089-09-4 [RN]
Acide 4-pentynoïque [French] [ACD/IUPAC Name]
Pent-4-ynoic acid
Propargylacetic acid
SC4751000
04.09.6089
4-​pentynoic acid
More...

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

MFCD00004407 [DBID]
232211_ALDRICH [DBID]
77055_FLUKA [DBID]
BRN 1742047 [DBID]
MFCD00004395 [DBID]
SBB009121 [DBID]
SS-4750 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      54-58 °C SynQuest
      54-58 °C Alfa Aesar
      54-57 °C Manchester Organics R17919
      57.7 °C Jean-Claude Bradley Open Melting Point Dataset 17790
      56 °C Jean-Claude Bradley Open Melting Point Dataset 5533
      54-58 °C Alfa Aesar L09282
      54-58 °C Matrix Scientific
      51-58 °C Alfa Aesar L09282
      54-58 °C Matrix Scientific 057795
      54-58 °C SynQuest 52336,
      56-57 °C Oakwood 164204
      56-58 °C LabNetwork LN00159724
      54-58 °C SynQuest 52336, 2521-1-02
      54-57 °C Parchem – fine & specialty chemicals 85807
      54-57 °C Cayman Chemical CM253989
      54-57 °C Chemenu CM253989
      54-57 °C Sigma-Aldrich ALDRICH-232211
    • Experimental Boiling Point:

      109-110 deg C / 30 mm (225.3864-226.6628 °C / 760 mmHg) Alfa Aesar
      110 °C Manchester Organics R17919
      109-110 ° / 30 mm (225.3864-226.6628 °C / 760 mmHg) Matrix Scientific
      109-110 °C / 30 mm (225.3864-226.6628 °C / 760 mmHg) Alfa Aesar L09282
      109-110 °C / 30 mm (225.3864-226.6628 °C / 760 mmHg) Matrix Scientific 057795
      109-110 °C / 30 mmHg (225.3864-226.6628 °C / 760 mmHg) SynQuest 52336,
      110 °C / 30 mm (226.6628 °C / 760 mmHg) Oakwood 164204
      110 °C / 30 mm (226.6628 °C / 760 mmHg) LabNetwork LN00159724
      109-110 °C / 30 mmHg (225.3864-226.6628 °C / 760 mmHg) SynQuest 52336, 2521-1-02
      110 °C Parchem – fine & specialty chemicals 85807
      199.2 °C Cayman Chemical CM253989
      199.2 °C Chemenu CM253989
    • Experimental LogP:

      0.176 LabNetwork LN00159724
    • Experimental Flash Point:

      75 °C Alfa Aesar
      75 °C Alfa Aesar
      75 °F (23.8889 °C) Alfa Aesar L09282
      75 °C SynQuest 52336,
      75 °C LabNetwork LN00159724
      75 °C SynQuest 52336, 2521-1-02
  • Miscellaneous
    • Safety:

      26-36/37/39-45-60 Alfa Aesar L09282
      34 Alfa Aesar L09282
      8 Alfa Aesar L09282
      Corrosive/Light Sensitive/Air Sensitive/Hygroscopic/Store under Argon/Keep Cold SynQuest 2521-1-02
      Corrosive/Light Sensitive/Air Sensitive/Store under Argon SynQuest 2521-1-02, 52336
      Danger Alfa Aesar L09282
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar L09282
      H314 Alfa Aesar L09282
      LIGHT SENSITIVE, AIR SENSITIVE, HYGROSCOPIC, CORROSIVE Matrix Scientific 057795
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L09282
      R34 SynQuest 2521-1-02, 52336
      S26,S36/37/39,S45 SynQuest 2521-1-02, 52336
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 199.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.0±6.0 kJ/mol
Flash Point: 90.8±17.3 °C
Index of Refraction: 1.462
Molar Refractivity: 24.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.25
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 89.5±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.211  (Modified Grain method)
    MP  (exp database):  57.7 deg C
    Subcooled liquid VP: 0.425 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.239e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-007  atm-m3/mole
   Group Method:   2.13E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.365E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -5.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7735
   Biowin2 (Non-Linear Model)     :   0.9054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3470  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7003
   Biowin6 (MITI Non-Linear Model):   0.8438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0748
 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):  56.7 Pa (0.425 mm Hg)
  Log Koa (Koawin est  ): 5.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E-008 
       Octanol/air (Koa) model:  2.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.91E-006 
       Mackay model           :  4.24E-006 
       Octanol/air (Koa) model:  1.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5304 E-12 cm3/molecule-sec
      Half-Life =     1.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.468 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.084
      Log Koc:  0.611 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.723E+004  hours   (1134 days)
    Half-Life from Model Lake : 2.971E+005  hours   (1.238E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.617           26.8         1000       
   Water     33.5            208          1000       
   Soil      65.8            416          1000       
   Sediment  0.0613          1.87e+003    0          
     Persistence Time: 361 hr




                    

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