1,2-Benzenedicarboxylicacid, 1-hexadecyl ester supplier

Name
hexadecyl hydrogen phthalate
EINECS 257-463-9
CAS No. 51834-16-3
Article Data5
CAS DataBase
Density 1.008 g/cm³
Solubility
Melting Point
Formula C₂₄H₃₈O₄
Boiling Point 513.1 °C at 760 mmHg
Molecular Weight 390.563
Flash Point 164.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,2-Benzenedicarboxylicacid, monohexadecyl ester (9CI);Phthalic acid, cetyl ester (1CI);Phthalicacid, hexadecyl ester (6CI);Hydrogen hexadecyl phthalate;Monohexadecylphthalate;
PSA 63.60000
LogP 7.02290

1,2-Benzenedicarboxylicacid, 1-hexadecyl ester 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

Product Name

hexadecyl hydrogen phthalate

1,2-Benzenedicarboxylicacid, 1-hexadecyl ester Specification

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