Please enter something
Home Page Flashcards 3-Butyn-1-ol C4H6O structure - Flashcards

3-Butyn-1-ol C4H6O structure – Flashcards

Flashcard maker : Owen Clarke

C4H6O structure
Molecular Formula C4H6O
Average mass 70.090 Da
Density 0.9±0.1 g/cm3
Boiling Point 130.1±13.0 °C at 760 mmHg
Flash Point 36.1±0.0 °C
Molar Refractivity 19.9±0.3 cm3
Polarizability 7.9±0.5 10-24cm3
Surface Tension 37.0±3.0 dyne/cm
Molar Volume 75.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -63.6 °C SynQuest
      -63 °C Alfa Aesar
      -63 °C Manchester Organics C16109
      -63.6 °C Oxford University Chemical Safety Data (No longer updated)
      -63.6 °C Jean-Claude Bradley Open Melting Point Dataset 15638, 18776
      -63 °C Jean-Claude Bradley Open Melting Point Dataset 3745
      -63 °C Matrix Scientific
      -63 °C Alfa Aesar A11477
      -63 °C Matrix Scientific 009231
      -63.6 °C SynQuest 53053, P311-A-35
      -64 °C Oakwood 009077
      -63.6 °C (Literature) LabNetwork LN00008189

    • Experimental Boiling Point:

      129-130 °C Alfa Aesar
      129-130 °C Manchester Organics C16109
      128.9 °C Oxford University Chemical Safety Data (No longer updated)
      129-130 °C Matrix Scientific
      129-130 °C Alfa Aesar A11477
      129-130 °C Matrix Scientific 009231
      129 °C SynQuest 53053, P311-A-35
      128 °C Oakwood 009077
      128.9 °C (Literature) LabNetwork LN00008189

    • Experimental Optical Rotation:

      1.441 Matrix Scientific 009231

    • Experimental Flash Point:

      36 °C Alfa Aesar
      97 F (36.1111 °C)
      Oxford University Chemical Safety Data (No longer updated)
      36 °C Alfa Aesar
      36 °F (2.2222 °C)
      Alfa Aesar A11477
      36 °C SynQuest 53053, P311-A-35
      36 °C Oakwood 009077
      97 °C LabNetwork LN00008189

    • Experimental Gravity:

      20 g/mL Merck Millipore 4715
      20 g/l Merck Millipore 4715, 841543
      20 g/mL SynQuest P311-A-35
      0.927 g/mL Alfa Aesar A11477
      0.927 g/mL Matrix Scientific 009231
      0.925 g/mL SynQuest P311-A-35
      0.927 g/mL Oakwood 009077
      0.927 g/mL Fluorochem
      0.927 g/l Fluorochem 009077

    • Experimental Refraction Index:

      1.441 Alfa Aesar A11477
      1.441 Matrix Scientific 009231
      1.441 SynQuest 53053, P311-A-35
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      -64 °C J&K Scientific 250945
  • Miscellaneous

    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated)

    • Stability:

      Stable. Substances to be avoided include oxidizing agents, acids and acid anhydrides, copperand copper alloys. Flammable. Oxford University Chemical Safety Data (No longer updated)

    • Toxicity:

      http://ptcl.chem.ox.ac.uk/MSDS/BU/butyl anthranilate.html Oxford University Chemical Safety Data (No longer updated)

    • Safety:

      10-36/37/38 Alfa Aesar A11477
      23-26-37 Alfa Aesar A11477
      3 Alfa Aesar A11477
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A11477
      H226-H315-H319-H335 Alfa Aesar A11477
      IRRITANT, FLAMMABLE Matrix Scientific 009231
      P261-P280g-P305+P351+P338 Alfa Aesar A11477
      R10,R36/37/38 SynQuest 53053, P311-A-35
      S13,S16,S23,S24/25,S33,S36/37/39,S45 SynQuest 53053, P311-A-35
      Safety glasses. Adequate ventilation. 5000 mg kg-1, SKN-RBT LD50 > 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated)
      Toxic/Flammable/Irritant SynQuest 53053, P311-A-35
      Warning Alfa Aesar A11477
  • Gas Chromatography

    • Retention Index (Kovats):

      659 (estimated with error: 41) NIST Spectra mainlib_227520, replib_53367, replib_118179, replib_250278

    • Retention Index (Normal Alkane):

      660 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 927742; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) 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: 130.1±13.0 °C at 760 mmHg
Vapour Pressure: 4.4±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.9±6.0 kJ/mol
Flash Point: 36.1±0.0 °C
Index of Refraction: 1.439
Molar Refractivity: 19.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.38
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.38
Polar Surface Area: 20 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 75.8±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) = 0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 122.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.3 (Mean VP of Antoine & Grain methods)
 MP (exp database): -63.6 deg C
 BP (exp database): 129 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.821e+005
 log Kow used: 0.07 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1382e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.80E-007 atm-m3/mole
 Group Method: 2.50E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.038E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.07 (KowWin est)
 Log Kaw used: -4.496 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.566
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8729
 Biowin2 (Non-Linear Model) : 0.9582
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2042 (weeks )
 Biowin4 (Primary Survey Model) : 3.8761 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7636
 Biowin6 (MITI Non-Linear Model): 0.9141
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0208
 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): 523 Pa (3.92 mm Hg)
 Log Koa (Koawin est ): 4.566
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.74E-009 
 Octanol/air (Koa) model: 9.04E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.07E-007 
 Mackay model : 4.59E-007 
 Octanol/air (Koa) model: 7.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.3097 E-12 cm3/molecule-sec
 Half-Life = 0.869 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.427 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): 3.33E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.443
 Log Koc: 0.388 

 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: 0.07 (estimated)

 Volatilization from Water:
 Henry LC: 2.5E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1962 hours (81.73 days)
 Half-Life from Model Lake : 2.147E+004 hours (894.5 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.71 20.8 1000 
 Water 44.7 360 1000 
 Soil 53.5 720 1000 
 Sediment 0.0827 3.24e+003 0 
 Persistence Time: 390 hr

Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New
Get unstuck with AI assistant right now
  • Enter your topic/question
  • Receive an explanation
Pro tips to get quality response
  • Ask one question at a time
  • Enter a specific assignment topic
  • Aim at least 500 characters
Question
What is the right structure for an essay
Answer
A paragraph is a related group of sentences that develops one main idea. Each paragraph in the body of the essay should contain:
  • a topic sentence that states the main or controlling idea
  • supporting sentences to explain and develop the point you’re making
  • evidence from your reading or an example from the subject area that supports your point
  • analysis of the implication/significance/impact of the evidence finished off with a critical conclusion you have drawn from the evidence.