Basic information
- Name:
Hexanedioic acid,1,6-dioctyl ester
- Superlist Name:
- Dioctyl adipate
- CAS No.:
123-79-5
- Molecular Structure:
- Formula:
- C22H42O4
- Molecular Weight:
- 370.57
- Synonyms:
- Adipicacid, dioctyl ester (6CI,7CI,8CI);Hexanedioic acid, dioctyl ester (9CI);Di-n-octyl adipate;NSC 16201;Octyl adipate;
- EINECS:
- 204-652-9
- Density:
- 0.929 g/cm3
- Melting Point:
- -60 °C
- Boiling Point:
- 398.2 °C at 760 mmHg
- Flash Point:
- 178.6 °C
- Appearance:
- colorless oily liquid
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Specification
The Dioctyl adipate, with CAS registry number 123-79-5, has the systematic name of dioctyl hexanedioate. And its IUPAC name is the same one. And the chemical formula of this chemical is C22H42O4. What's more, its EINECS is 204-652-9.
Physical properties of Dioctyl adipate: (1)ACD/LogP: 8.47; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.47; (4)ACD/LogD (pH 7.4): 8.47; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 964268.75; (8)ACD/KOC (pH 7.4): 964268.75; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 107.52 cm3; (15)Molar Volume: 398.6 cm3; (16)Polarizability: 42.62×10-24cm3; (17)Surface Tension: 33.1 dyne/cm; (18)Enthalpy of Vaporization: 64.87 kJ/mol; (19)Vapour Pressure: 1.5E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by hexanedioic acid and octan-1-ol. This reaction will need reagent PTSA/activated carbon. The reaction time is 60s. The yield is about 90%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCC)CCCCC(=O)OCCCCCCCC
(2)InChI: InChI=1/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
(3)InChIKey: NEHDRDVHPTWWFG-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
(5)Std. InChIKey: NEHDRDVHPTWWFG-UHFFFAOYSA-N