1,1,1,3,3,3-hexafluoropropane

• ChemBase ID: 6504
• Molecular Formular: C3H2F6
• Molecular Mass: 152.0383992
• Monoisotopic Mass: 152.00606938
• SMILES: FC(F)(CC(F)(F)F)F
• Canonical SMILES: FC(CC(F)(F)F)(F)F
• InChI: InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2
• InChIKey: NSGXIBWMJZWTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoropropane
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoropropane
• Synonyms: 1,1,1,3,3,3-Hexafluoropropane; 1,1,1,3,3,3-Hexafluoropropane (FC-236fa); 2H,2H-Perfluoropropane (FC-236fa) 97%; FE-36; FE 36; HFC-236fa; FC-236fa; CCO610;HCFC 236fa; R 236fa; 2,2-dihydroperfluoropropane; bistrifluoromethylmethane

Database IDs

• CAS Number: 690-39-1
• EC Number: 425-320-1
• MDL Number: MFCD00069116
• PubChem SID: 160969811
• PubChem CID: 12722
• Chemspider ID: 12199
• Wikipedia Title: 1,1,1,3,3,3-Hexafluoropropane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1331947
• LogD (pH = 7.4): 2.1331947
• Log P: 2.1331947
• Molar Refractivity: 17.321 cm^3
• Polarizability: 6.3192186 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 724 mg/l in water
• Apperance: Colorless gas
• Melting Point: -98.0 to -93.6 °C
• Boiling Point: -1.1°C; -1.4 to -0.7 °C
• Flash Point: Non-flammable
• Vapor Pressure: 270 kPa at 25 °C
• Henry Constant: mol.kg^-1.bar^-1

Safety Information

• Storage Warning: GAS
• RTECS: TZ4043332
• Safety Statements: S38
• TSCA Listed: false
• Main Hazard: asphyxiant

Product Information

• Purity: 98%

DETAILS

Apollo Scientific Ltd - PC4788

Cylinder - 1/4" NPT connection