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| CAS No.: | 42916-73-4 |
|---|---|
| Name: | 1-[1,1'-BIPHENYL]-4-YL-1-PENTANONE |
| Molecular Structure: | |
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| Formula: | C17H18O |
| Molecular Weight: | 238.329 |
| Synonyms: | 1-(4-Biphenylyl)-1-pentanone;4-Valerylbiphenyl;p-Phenylvalerophenone; |
| Density: | 1.01 g/cm3 |
| Melting Point: | 76-78 °C |
| Boiling Point: | 368.7 °C at 760 mmHg |
| Flash Point: | 158.8 °C |
| PSA: | 17.07000 |
| LogP: | 4.72650 |
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Specification
The 1-Pentanone,1-[1,1'-biphenyl]-4-yl-, with the CAS registry number 42916-73-4, is also known as p-Valeroylbiphenyl. This chemical's molecular formula is C17H18O and molecular weight is 238.3242. Its IUPAC name is called 1-(4-phenylphenyl)pentan-1-one.
Physical properties of 1-Pentanone,1-[1,1'-biphenyl]-4-yl-: (1)ACD/LogP: 5.11; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.11; (4)ACD/LogD (pH 7.4): 5.11; (5)ACD/BCF (pH 5.5): 4467.32; (6)ACD/BCF (pH 7.4): 4467.32; (7)ACD/KOC (pH 5.5): 14265.84; (8)ACD/KOC (pH 7.4): 14265.84; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.547; (12)Molar Refractivity: 74.77 cm3; (13)Molar Volume: 235.7 cm3; (14)Surface Tension: 37.9 dyne/cm; (15)Density: 1.01 g/cm3; (16)Flash Point: 158.8 °C; (17)Enthalpy of Vaporization: 61.54 kJ/mol; (18)Boiling Point: 368.7 °C at 760 mmHg; (19)Vapour Pressure: 1.25E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2
(2)InChI: InChI=1S/C17H18O/c1-2-3-9-17(18)16-12-10-15(11-13-16)14-7-5-4-6-8-14/h4-8,10-13H,2-3,9H2,1H3
(3)InChIKey: JXQDHVJDFYUJOK-UHFFFAOYSA-N