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CAS No.: | 27742-10-5 |
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Name: | ditridecyl dodecanedioate |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C38H74O4 |
Molecular Weight: | 595.003 |
Synonyms: | Dodecanedioicacid, ditridecyl ester (8CI,9CI);1-Tridecanol, dodecanedioate (2:1) (8CI);Di(tridecyl) 1,12-dodecanedioate; |
EINECS: | 248-634-9 |
Density: | 0.897 g/cm3 |
Boiling Point: | 559.3 °C at 760 mmHg |
Flash Point: | 252 °C |
PSA: | 52.60000 |
LogP: | 12.59580 |
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The Dodecanedioic acid,1,12-ditridecyl ester, with the CAS registry number 27742-10-5, is also known as Dodecanedioic acid, ditridecyl ester. Its EINECS registry number is 248-634-9. This chemical's molecular formula is C38H74O4 and molecular weight is 594.99176. What's more, both its IUPAC name and systematic name are the same which is called Ditridecyl dodecanedioate.
Physical properties about Dodecanedioic acid,1,12-ditridecyl ester are: (1)ACD/LogP: 16.60; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 16.6; (4)ACD/LogD (pH 7.4): 16.6; (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: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 37; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 181.64 cm3; (15)Molar Volume: 662.7 cm3; (16)Surface Tension: 33.4 dyne/cm; (17)Density: 0.897 g/cm3; (18)Flash Point: 252 °C; (19)Enthalpy of Vaporization: 84.16 kJ/mol; (20)Boiling Point: 559.3 °C at 760 mmHg; (21)Vapour Pressure: 1.52E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCCCCCCCC)CCCCCCCCCCC(=O)OCCCCCCCCCCCCC
(2) InChI: InChI=1/C38H74O4/c1-3-5-7-9-11-13-15-19-23-27-31-35-41-37(39)33-29-25-21-17-18-22-26-30-34-38(40)42-36-32-28-24-20-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
(3) InChIKey: XEEGJDISKZUVQO-UHFFFAOYAS