Decalin C10H18 structure – Flashcards

Flashcard maker : Martha Hill

Molecular Formula C10H18
Average mass 138.250 Da
Density 0.9±0.1 g/cm3
Boiling Point 190.9±7.0 °C at 760 mmHg
Flash Point 57.2±0.0 °C
Molar Refractivity 44.2±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 29.5±3.0 dyne/cm
Molar Volume 158.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      <-45 °C Alfa Aesar
      -125 °C Oxford University Chemical Safety Data (No longer updated) More details
      -30.3 °C Jean-Claude Bradley Open Melting Point Dataset 20944, 20945
      -42.9 °C Jean-Claude Bradley Open Melting Point Dataset 20944, 20945
      <-45 °C Alfa Aesar A13883
      -125 °C SynQuest 1200-1-08
      -125 °C LabNetwork LN00199657
    • Experimental Boiling Point:

      189-191 °C Alfa Aesar
      190 °C Oxford University Chemical Safety Data (No longer updated) More details
      189-191 °C Alfa Aesar A13883
      189-191 °C SynQuest 1200-1-08
      189-191 °C LabNetwork LN00199657
    • Experimental Vapor Pressure:

      42 mmHg SynQuest 1200-1-08
    • Experimental Flash Point:

      57 °C Alfa Aesar
      58 °C Oxford University Chemical Safety Data (No longer updated) More details
      57 °C Alfa Aesar
      57 °F (13.8889 °C)
      Alfa Aesar A13883
      57 °C SynQuest 1200-1-08
      52 °C LabNetwork LN00199657
    • Experimental Gravity:

      20 g/mL Merck Millipore 1459
      20 g/l Merck Millipore 1459, 803101
      25 g/mL SynQuest 1200-1-08
      0.88 g/mL Alfa Aesar A13883
      0.896 g/mL SynQuest 1200-1-08
    • Experimental Refraction Index:

      1.475 Alfa Aesar A13883
      1.474 SynQuest 1200-1-08
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents. Combustible.May form explosive peroxides. Heat and lightaccelerate peroxide formation. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 4170 mg kg-1, SKN-RBT LD50 6 mg kg-1 (?) Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20-36/37/38-51/53 Alfa Aesar A13883
      3 Alfa Aesar A13883
      9-23-26-36/37-57-60 Alfa Aesar A13883
      Danger Alfa Aesar A13883
      Danger Biosynth W-109334
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A13883
      Flammable/Toxic/Corrosive/Harmful/Air Sensitive/Light Sensitive/Store under Argon SynQuest 1200-1-08
      GHS02; GHS05; GHS06; GHS08; GHS09 Biosynth W-109334
      H226; H304; H314; H331; H411 Biosynth W-109334
      H331-H226-H315-H319-H335-H411 Alfa Aesar A13883
      P260-P280h-P273-P305+P351+P338-P309-P310 Alfa Aesar A13883
      P261; P273; P280; P301+P310; P305+P351+P338; P310 Biosynth W-109334
      R20,R34,R51/53 SynQuest 1200-1-08
      S23,S24/25,S26,S36/37/39,S45,S60 SynQuest 1200-1-08
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1101 (estimated with error: 39) NIST Spectra mainlib_118772, mainlib_230530, mainlib_231649, replib_152391, replib_34877, replib_152392, replib_62836, replib_34891, replib_21105

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

Density: 0.9±0.1 g/cm3
Boiling Point: 190.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.0±0.8 kJ/mol
Flash Point: 57.2±0.0 °C
Index of Refraction: 1.470
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1722.16
ACD/KOC (pH 5.5): 7210.72
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1722.16
ACD/KOC (pH 7.4): 7210.72
Polar Surface Area: 0 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 158.4±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) = 4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 179.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): -28.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.942 (Mean VP of Antoine & Grain methods)
 MP (exp database): -30.3 deg C
 BP (exp database): 187.3 deg C
 VP (exp database): 1.22E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.448
 log Kow used: 4.20 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.889 mg/L (25 deg C)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.5307 mg/L
 Wat Sol (Exper. database match) = 0.89

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.49E-001 atm-m3/mole
 Group Method: 1.28E-001 atm-m3/mole
 Exper Database: 4.70E-01 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.658E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.20 (KowWin est)
 Log Kaw used: 1.284 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.916
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6817
 Biowin2 (Non-Linear Model) : 0.7399
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8936 (weeks )
 Biowin4 (Primary Survey Model) : 3.6483 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4835
 Biowin6 (MITI Non-Linear Model): 0.5418
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0451
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.8360
 BioHC Half-Life (days) : 68.5542

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 163 Pa (1.22 mm Hg)
 Log Koa (Koawin est ): 2.916
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.84E-008 
 Octanol/air (Koa) model: 2.02E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.66E-007 
 Mackay model : 1.48E-006 
 Octanol/air (Koa) model: 1.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.5246 E-12 cm3/molecule-sec
 Half-Life = 0.577 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.929 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.07E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1837
 Log Koc: 3.264 

 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 = 2.531 (BCF = 339.8)
 log Kow used: 4.20 (estimated)

 Volatilization from Water:
 Henry LC: 0.47 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.201 hours
 Half-Life from Model Lake : 111.7 hours (4.654 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.55 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 23.34 percent
 Total to Air: 76.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 11 12.6 1000 
 Water 55 360 1000 
 Soil 23.2 720 1000 
 Sediment 10.8 3.24e+003 0 
 Persistence Time: 111 hr


Click to predict properties on the Chemicalize site

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