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42233-08-9

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Basic Information
CAS No.: 42233-08-9
Name: Tridecyl behenate
Molecular Structure:
Molecular Structure of 42233-08-9 (Tridecyl behenate)
Formula: C35H70O2
Molecular Weight: 522.9291
Synonyms: Tridecyl docosanoate;
Density: 0.858 g/cm3
Boiling Point: 538.827 °C at 760 mmHg
Flash Point: 290.331 °C
PSA: 26.30000
LogP: 12.66250
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Specification

The Tridecyl behenate has CAS registry number 42233-08-9. This chemical's molecular formula is C35H70O2 and molecular weight is 522.9291. What's more, its systematic name is Tridecyl docosanoate.

Physical properties about Tridecyl behenate are: (1)ACD/LogP: 16.58; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 17; (4)ACD/LogD (pH 7.4): 17; (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: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 33; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 165.974 cm3; (15)Molar Volume: 609.754 cm3; (16)Polarizability: 65.797×10-24 cm3; (17)Surface Tension: 31.921 dyne/cm; (18)Density: 0.858 g/cm3; (19)Flash Point: 290.331 °C; (20)Enthalpy of Vaporization: 81.608 kJ/mol; (21)Boiling Point: 538.827 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC
(2) InChI: InChI=1/C35H70O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-14-12-10-8-6-4-2/h3-34H2,1-2H3
(3) InChIKey: VBCBSDJKFLGBIX-UHFFFAOYAE