Pinacol C6H14O2 structure Flashcard

C6H14O2 structure
Molecular FormulaC6H14O2
Average mass118.174 Da
Density1.0±0.1 g/cm3
Boiling Point174.4±0.0 °C at 760 mmHg
Flash Point77.2±0.0 °C
Molar Refractivity32.8±0.3 cm3
Polarizability13.0±0.5 10-24cm3
Surface Tension33.2±3.0 dyne/cm
Molar Volume122.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      40-43 °C SynQuest
      43 °C TCI D0691
      42-45 °C Alfa Aesar
      43 °C Jean-Claude Bradley Open Melting Point Dataset 13512, 26867
      44 °C Jean-Claude Bradley Open Melting Point Dataset 8291
      42-45 °C Alfa Aesar B25006
      40-43 °C SynQuest 62107, 2104-1-X0
      40-43 °C Oakwood 166700
      40-43 °C LabNetwork LN00222105
    • Experimental Boiling Point:

      171-172 °C Alfa Aesar
      171-172 °C Alfa Aesar B25006
      174 °C SynQuest 62107, 2104-1-X0
      171-172 °C / 739 mm (172.176-173.1784 °C / 760 mmHg)
      Oakwood 166700
      171-172 °C / 739 mm (172.176-173.1784 °C / 760 mmHg)
      LabNetwork LN00222105
    • Experimental Flash Point:

      77 °C Alfa Aesar
      77 °C Alfa Aesar
      77 °F (25 °C)
      Alfa Aesar B25006
      77 °C SynQuest 62107, 2104-1-X0
      77 °C Oakwood 166700
      77 °C LabNetwork LN00222105
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      43 °C TCI
      43 °C TCI D0691
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B25006
      26-37-60 Alfa Aesar B25006
      36/38 Alfa Aesar B25006
      Danger Biosynth W-104376
      GHS02; GHS07 Biosynth W-104376
      H228; H315 Biosynth W-104376
      H315-H319 Alfa Aesar B25006
      Highly Flammable/Irritant SynQuest 2104-1-X0, 62107
      P210 Biosynth W-104376
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar B25006
      R11,R36/37/38 SynQuest 2104-1-X0, 62107
      S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 2104-1-X0, 62107
      Warning Alfa Aesar B25006
      WARNING: Irritates skin and eyes Alfa Aesar B25006
  • Gas Chromatography
    • Retention Index (Kovats):

      801 (estimated with error: 41) NIST Spectra mainlib_114628, replib_34354, replib_233509
      850 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 76095; 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):

      843 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 76095; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      828.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 76095; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
    • Retention Index (Linear):

      1338 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 76095; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 76095; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) 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: 174.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.8±6.0 kJ/mol
Flash Point: 77.2±0.0 °C
Index of Refraction: 1.448
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.67
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.67
Polar Surface Area: 40 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 122.7±3.0 cm3

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