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CAS No.: | 67989-23-5 |
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Name: | Tri(N-octyl-N-decyl) trimellitate |
Molecular Structure: | |
Formula: | C27H42O6 |
Molecular Weight: | 462.618780 |
Synonyms: | 1,2,4-Benzenetricarboxylic acid, monodecyl monooctyl ester; |
EINECS: | 268-007-3 |
Density: | 1.046 g/cm3 |
Boiling Point: | 562.8 °C at 760 mmHg |
Flash Point: | 174.9 °C |
PSA: | 157.80000 |
LogP: | 20.81760 |
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The Tri(N-octyl-N-decyl) trimellitate, with the CAS registry number of 67989-23-5, is also known as 1,2,4-Benzenetricarboxylic acid, monodecyl monooctyl ester. Its molecular formula is C27H42O6 and molecular weight is 462.618780. What's more, its IUPAC name is 2-Decoxycarbonyl-5-octoxycarbonylbenzoic acid.
Physical properties about the Tri(N-octyl-N-decyl) trimellitate are: (1)ACD/LogP: 10.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.13; (4)ACD/LogD (pH 7.4): 7.11; (5)ACD/BCF (pH 5.5): 285766.5; (6)ACD/BCF (pH 7.4): 26959.85; (7)ACD/KOC (pH 5.5): 72339.34; (8)ACD/KOC (pH 7.4): 6824.65; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 89.9 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 130.85 cm3; (15)Molar Volume: 441.8 cm3; (16)Surface Tension: 40.6 dyne/cm; (17)Density: 1.046 g/cm3; (18)Flash Point: 174.9 °C; (19)Enthalpy of Vaporization: 89.01 kJ/mol; (20)Boiling Point: 562.8 °C at 760 mmHg; (21)Vapour Pressure: 1.67E-13 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(O)=O
(2) InChI: InChI=1/C27H42O6/c1-3-5-7-9-11-12-14-16-20-33-27(31)24-21-22(25(28)29)17-18-23(24)26(30)32-19-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29)
(3) InChIKey: YAPOOHVHUYCFQF-UHFFFAOYAL