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| CAS No.: | 59662-49-6 |
|---|---|
| Name: | 4'-N-OCTYLBIPHENYL-4-CARBOXYLIC ACID |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C21H26O2 |
| Molecular Weight: | 310.436 |
| Synonyms: | 4'-Octylbiphenyl-4-carboxylicacid;4'-n-Octylbiphenyl-4-carboxylic acid;4'-Octyl-[1,1'-biphenyl]-4-carboxylic acid;4-(4-Octylphenyl)benzoic acid;4-Octyl-4'-Biphenylcarboxylicacid; |
| Density: | 1.037 g/cm3 |
| Melting Point: | 148-152 °C(Solv: dichloromethane (75-09-2)) |
| Boiling Point: | 462 °C at 760 mmHg |
| Flash Point: | 216.9 °C |
| PSA: | 37.30000 |
| LogP: | 5.95480 |
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- Total:12 Page 1 of 1 1
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Specification
This chemical is called [1,1'-Biphenyl]-4-carboxylicacid, 4'-octyl-, and it can also be named as 4'-n-Octylbiphenyl-4-carboxylic acid. With the molecular formula of C21H26O2, its molecular weight is 310.43. The CAS registry number of this chemical is 59662-49-6, and its product category is Biphenyl & Diphenyl ether. Additionally, this chemical should be stored in the closed container in the cool and dry place.
Other characteristics of the [1,1'-Biphenyl]-4-carboxylicacid, 4'-octyl- can be summarised as followings: (1)ACD/LogP: 7.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.64; (4)ACD/LogD (pH 7.4): 5.07; (5)ACD/BCF (pH 5.5): 32087.81; (6)ACD/BCF (pH 7.4): 862.37; (7)ACD/KOC (pH 5.5): 25151.41; (8)ACD/KOC (pH 7.4): 675.96; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 95.12 cm3; (15)Molar Volume: 299.1 cm3; (16)Polarizability: 37.7×10-24 cm3; (17)Surface Tension: 41.2 dyne/cm; (18)Density: 1.037 g/cm3; (19)Flash Point: 216.9 °C; (20)Enthalpy of Vaporization: 76.17 kJ/mol; (21)Boiling Point: 462 °C at 760 mmHg; (22)Vapour Pressure: 2.49E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c2ccc(c1ccc(cc1)CCCCCCCC)cc2
2.InChI: InChI=1/C21H26O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23/h9-16H,2-8H2,1H3,(H,22,23)
3.InChIKey: HXBKPYIEQLLNBK-UHFFFAOYAZ