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| CAS No.: | 51834-16-3 |
|---|---|
| Name: | hexadecyl hydrogen phthalate |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C24H38O4 |
| Molecular Weight: | 390.563 |
| Synonyms: | 1,2-Benzenedicarboxylicacid, monohexadecyl ester (9CI);Phthalic acid, cetyl ester (1CI);Phthalicacid, hexadecyl ester (6CI);Hydrogen hexadecyl phthalate;Monohexadecylphthalate; |
| EINECS: | 257-463-9 |
| Density: | 1.008 g/cm3 |
| Boiling Point: | 513.1 °C at 760 mmHg |
| Flash Point: | 164.2 °C |
| PSA: | 63.60000 |
| LogP: | 7.02290 |
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- Total:4 Page 1 of 1 1
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Specification
The CAS register number of 1,2-Benzenedicarboxylicacid, 1-hexadecyl ester is 51834-16-3. It also can be called as Hydrogen hexadecyl phthalate and the systematic name about this chemical is 2-[(hexadecyloxy)carbonyl]benzoic acid. The molecular formula about this chemical is C24H38O4 and the molecular weight is 390.55612.
Physical properties about 1,2-Benzenedicarboxylicacid, 1-hexadecyl ester are: (1)ACD/LogP: 9.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.01; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 39749.82; (6)ACD/BCF (pH 7.4): 3897.64; (7)ACD/KOC (pH 5.5): 17405.29; (8)ACD/KOC (pH 7.4): 1706.66; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 114.44 cm3; (15)Molar Volume: 387.4 cm3; (16)Polarizability: 45.37x10-24cm3; (17)Surface Tension: 39.4 dyne/cm; (18)Density: 1.008 g/cm3; (19)Flash Point: 164.2 °C; (20)Enthalpy of Vaporization: 82.59 kJ/mol; (21)Boiling Point: 513.1 °C at 760 mmHg; (22)Vapour Pressure: 2.37E-11 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCCCCCCCCCC)c1ccccc1C(=O)O (2)InChI: InChI=1/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-24(27)22-19-16-15-18-21(22)23(25)26/h15-16,18-19H,2-14,17,20H2,1H3,(H,25,26)
(3)InChIKey: VCLGPSQEYABDHT-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-24(27)22-19-16-15-18-21(22)23(25)26/h15-16,18-19H,2-14,17,20H2,1H3,(H,25,26)
(5)Std. InChIKey: VCLGPSQEYABDHT-UHFFFAOYSA-N