1,3-Propanediol

• CAS: 504-63-2
• Catalog Number: ACM-MO-504632
• Category: Acetalization Reagents; Diol Monomers
• Molecular Weight: 76.1 g/mol
• Molecular Formula: C3H8O2
• Description: Liquid; OtherSolid, Liquid
• Synonyms: 1,3-Dihydroxypropane;; Trimethylene Glycol
• IUPAC Name: Propane-1,3-diol
• Canonical SMILES: C(CO)CO
• InChI: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
• InChI Key: YPFDHNVEDLHUCE-UHFFFAOYSA-N
• Boiling Point: 214 °C
• Melting Point: -27 °C (lit.)
• Flash Point: 74 °C
• Density: 1.053 g/ml
• Solubility: Completely miscible in water.Soluble in ether, alcohol.
• Appearance: Colorless to Almost Colorless Clear Liquid
• Autoignition Temperature: Ignition Temp: 752 °F/ 400 °C
• Color/Form: Colorless to pale yellow, very viscid liquid
• Complexity: 12
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• EC Number: 207-997-3
• Exact Mass: 76.0524
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Heavy Atom Count: 5
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 2
• Isotope Atom Count: 0
• LogP: -1.04 (LogP);log Kow = -1.04
• Monoisotopic Mass: 76.0524
• NSC Number: 65426
• Other Experimental: BP: 209.5 °C; density: 1.070 g/cu cm at 14 °C; index of refraction: 1.4192 at 25 °C/D; very soluble in water; soluble in ethanol /1,3-Propanediol diacetate/;Henry's Law constant = 1.74X10-7 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 9.73X10-12 cu cm/molec-sec at 25 °C (est)
• Physical State: Liquid
• pKa: 14.46±0.10
• Refractive Index: 1.44
• Rotatable Bond Count: 2
• Specific Gravity: 1.05
• Stability: Chemical stability: Stable under recommended storage conditions.
• Topological Polar Surface Area: 40.5 Ų
• UNII: 5965N8W85T
• Vapor Pressure: 0.04 mmHg;0.0441 mm Hg at 25 °C
• XLogP3: -1