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| CAS No.: | 36631-30-8 |
|---|---|
| Name: | TRI-ISODECYL TRIMELLITATE |
| Molecular Structure: | |
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| Formula: | C39H66O6 |
| Molecular Weight: | 630.9377 |
| Synonyms: | 1,2,4-Benzenetricarboxylicacid, triisodecyl ester (9CI);ADK Cizer C 10;Adekacizer C 10;Hatcol 2930;SansocizerTITM;Triisodecyl trimellitate;Trimex T 10; |
| EINECS: | 253-138-0 |
| Density: | 0.97 g/cm3 |
| Boiling Point: | 649 °C at 760 mmHg |
| Flash Point: | 258.1 °C |
| Solubility: | 1.24mg/L at 20℃ |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 78.90000 |
| LogP: | 11.14680 |
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Specification
The 1,2,4-Benzenetricarboxylicacid, 1,2,4-triisodecyl ester, with the CAS registry number 36631-30-8 and EINECS registry number 253-138-0, has the systematic name of tris(8-methylnonyl) benzene-1,2,4-tricarboxylate. And the molecular formula of the chemical is C39H66O6.
The characteristics of 1,2,4-Benzenetricarboxylicacid, 1,2,4-triisodecyl ester are as followings: (1)ACD/LogP: 15.99; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 15.98; (4)ACD/LogD (pH 7.4): 15.98; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 30; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 186.53 cm3; (15)Molar Volume: 649.9 cm3; (16)Polarizability: 73.94×10-24cm3; (17)Surface Tension: 35.6 dyne/cm; (18)Density: 0.97 g/cm3; (19)Flash Point: 258.1 °C; (20)Enthalpy of Vaporization: 95.68 kJ/mol; (21)Boiling Point: 649 °C at 760 mmHg; (22)Vapour Pressure: 9.91E-17 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCCCCCCCC(C)C)c1cc(ccc1C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C
(2)InChI: InChI=1/C39H66O6/c1-31(2)22-16-10-7-13-19-27-43-37(40)34-25-26-35(38(41)44-28-20-14-8-11-17-23-32(3)4)36(30-34)39(42)45-29-21-15-9-12-18-24-33(5)6/h25-26,30-33H,7-24,27-29H2,1-6H3
(3)InChIKey: FJFYFBRNDHRTHL-UHFFFAOYAK