4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid

• ChemBase编号: 95111
• 分子式: C8H5F11O2
• 平均质量: 342.1065352
• 单一同位素质量: 342.01138982
• SMILES: O=C(CCC(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)F)O
• Canonical SMILES: OC(=O)CCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21)
• InChIKey: ABFCFCPCGMHSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid
• 别名: 2H,2H,3H,3H-Perfluorooctanoic acid

登记号

• MDL号: MFCD08460490
• PubChem SID: 162081761
• PubChem CID: 14632790

理论计算性质

• Acid pKa: 0.7242042
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19862941
• LogD (pH = 7.4): 0.17499009
• Log P: 3.7041478
• 摩尔折射率: 41.7405 cm^3
• 极化性: 16.055273 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true