1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

• ChemBase ID: 98758
• Molecular Formular: C8H5F13
• Molecular Mass: 348.1045416
• Monoisotopic Mass: 348.01836702
• SMILES: FC(C(F)(F)F)(F)C(C(F)(F)C(C(CC)(F)F)(F)F)(F)F
• Canonical SMILES: CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H5F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3
• InChIKey: SKRWRXWNQFQGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
• Synonyms: 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorooctane; (Perfluorohex-1-yl)ethane; 1H,1H,1H,2H,2H-Perfluorooctane 97%

Database IDs

• CAS Number: 80793-17-5
• MDL Number: MFCD00236705
• PubChem SID: 162085127
• PubChem CID: 2776163

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2804637
• LogD (pH = 7.4): 5.2804637
• Log P: 5.2804637
• Molar Refractivity: 40.1421 cm^3
• Polarizability: 15.379557 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 114-116°C
• Density: 1.566
• Refractive Index: 1.3000

Safety Information

• Storage Warning: Irritant