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

• ChemBase编号: 98758
• 分子式: C8H5F13
• 平均质量: 348.1045416
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
• IUPAC传统名: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
• 别名: 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%

登记号

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

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.2804637
• LogD (pH = 7.4): 5.2804637
• Log P: 5.2804637
• 摩尔折射率: 40.1421 cm^3
• 极化性: 15.379557 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 114-116°C
• 密度: 1.566
• 折射率: 1.3000

安全信息

• 保存注意事项: Irritant