Pentaerythritol C5H12O4 structure – Flashcards

Flashcard maker : Jason Westley

Molecular Formula C5H12O4
Average mass 136.146 Da
Density 1.3±0.1 g/cm3
Boiling Point 380.4±37.0 °C at 760 mmHg
Flash Point 200.1±21.1 °C
Molar Refractivity 31.3±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 70.5±3.0 dyne/cm
Molar Volume 101.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      250 °C TCI P0039
      260-264 °C Alfa Aesar
      260.5 °C Oxford University Chemical Safety Data (No longer updated) More details
      250 °C MolMall
      255-261 °C Merck Millipore 1742, 807331
      260.5 °C Jean-Claude Bradley Open Melting Point Dataset 16057
      258 °C Jean-Claude Bradley Open Melting Point Dataset 13780, 20313
      262 °C Jean-Claude Bradley Open Melting Point Dataset 8227
      260-264 °C Alfa Aesar A10520
      253-258 °C SynQuest 75280, 2105-1-07
      255 °C Biosynth Q-201893, Q-201541
      250 °C MolMall 22077
    • Experimental Boiling Point:

      276 deg C / 30 mm (437.8348 °C / 760 mmHg)
      Alfa Aesar
      276 °C Oxford University Chemical Safety Data (No longer updated) More details
      276 °C / 30 mm (437.8348 °C / 760 mmHg)
      Alfa Aesar A10520
      276 °C / 30 mmHg (437.8348 °C / 760 mmHg)
      SynQuest 75280, 2105-1-07
    • Experimental Vapor Pressure:

      0 mmHg NIOSH RZ2490000
    • Experimental Flash Point:

      240 °C Oxford University Chemical Safety Data (No longer updated) More details
      240 °C Alfa Aesar
      150 °C Biosynth Q-201541, Q-201893
      113 °C Biosynth Q-201541, Q-201893
      240 °F (115.5556 °C)
      Alfa Aesar A10520
      150 °C SynQuest 75280, 2105-1-07
    • Experimental Gravity:

      1.2 g/mL Biosynth Q-201541, Q-201893
      1.396 g/mL Alfa Aesar A10520
      150 g/mL Biosynth Q-201541
      113 g/mL Biosynth Q-201893
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      250 °C TCI
      250 °C TCI P0039
  • Miscellaneous
    • Appearance:

      Colorless to white, crystalline, odorless powder. [Note: Technical grade is 88% monopentaerythritol & 12% dipentaerythritol.] NIOSH RZ2490000
      Not Available Novochemy
      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong acids, strong oxidizing agents,acid chlorides, acid anhydrides. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 19500 mg kg-1, ORL-GPG LD50 11300 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      CAUTION: May be harmful if swallowed Alfa Aesar A10520
      Danger Biosynth Q-201541, Q-201893
      GHS06; GHS08; GHS09 Biosynth Q-201541, Q-201893
      GHS07; GHS09 Novochemy
      H301; H312; H315; H319; H372; H410 Biosynth Q-201541, Q-201893
      H304; H403 Novochemy
      IRRITANT Matrix Scientific 089740
      keep cold/Irritant SynQuest 2105-1-07, 75280
      Limit exposure to dust. Oxford University Chemical Safety Data (No longer updated) More details
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      P261; P262 Biosynth Q-201541, Q-201893
      P273; P280; P301+P310; P305+P351+P338; P314; P501 Biosynth Q-201541, Q-201893
      R22 Novochemy
      R36/37/38 SynQuest 2105-1-07, 75280
      S13,S22,S24/25,S26,S28,S36/37/39,S45 SynQuest 2105-1-07, 75280
      Warning Novochemy
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash Breathing: Fresh air Swallow: Medical attention immediately NIOSH RZ2490000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH RZ2490000
    • Symptoms:

      Irritation eyes, respiratory system NIOSH RZ2490000
    • Target Organs:

      Eyes, respiratory system NIOSH RZ2490000
    • Incompatibility:

      Organic acids, oxidizers [Note: Explosive compound is formed when a mixture of PE & thiophosphoryl chloride is heated.] NIOSH RZ2490000
    • Personal Protection:

      Skin: No recommendation Eyes: No recommendation Wash skin: No recommendation Remove: No recommendation Change: No recommendation NIOSH RZ2490000
    • Exposure Limits:

      NIOSH REL : TWA 10 mg/m 3 (total) TWA 5 mg/m 3 (resp) OSHA PEL ?: TWA 15 mg/m 3 (total) TWA 5 mg/m 3 (resp) NIOSH RZ2490000
  • Gas Chromatography
    • Retention Index (Kovats):

      1405 (estimated with error: 41) NIST Spectra mainlib_228685, replib_3414, replib_221155

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

Density: 1.3±0.1 g/cm3
Boiling Point: 380.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.7±6.0 kJ/mol
Flash Point: 200.1±21.1 °C
Index of Refraction: 1.532
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.49
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.49
Polar Surface Area: 81 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 101.1±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) = -1.77
 Log Kow (Exper. database match) = -1.69
 Exper. Ref: TSCATS

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 320.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): 88.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.53E-008 (Modified Grain method)
 MP (exp database): 260 deg C
 BP (exp database): 276 @ 30 mm Hg deg C
 Subcooled liquid VP: 9.39E-006 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): 1e+006
 log Kow used: -1.69 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7.23e+004 mg/L (25 deg C)
 Exper. Ref: WEBER,J & DALEY,J (1978) @2ND

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 72300.00
 Exper. Ref: WEBER,J & DALEY,J (1978) @2ND

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.09E-010 atm-m3/mole
 Group Method: 2.50E-020 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.532E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.69 (exp database)
 Log Kaw used: -7.777 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.087
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1337
 Biowin2 (Non-Linear Model) : 0.9786
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3261 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0157 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.2169
 Biowin6 (MITI Non-Linear Model): 0.9912
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1369
 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): 0.00125 Pa (9.39E-006 mm Hg)
 Log Koa (Koawin est ): 6.087
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0024 
 Octanol/air (Koa) model: 3E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0797 
 Mackay model : 0.161 
 Octanol/air (Koa) model: 2.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.6435 E-12 cm3/molecule-sec
 Half-Life = 0.643 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.712 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.12 (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: -1.69 (expkow database)

 Volatilization from Water:
 Henry LC: 4.09E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.67E+006 hours (6.96E+004 days)
 Half-Life from Model Lake : 1.822E+007 hours (7.592E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.123 15.4 1000 
 Water 34.8 208 1000 
 Soil 65 416 1000 
 Sediment 0.0603 1.87e+003 0 
 Persistence Time: 376 hr


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