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5638-06-2

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Basic Information
CAS No.: 5638-06-2
Name: heptacosane-1,27-dioic acid
Molecular Structure:
Molecular Structure of 5638-06-2 (heptacosane-1,27-dioic acid)
Formula: C27H52O4
Molecular Weight: 440.699380
Synonyms: Heptacosane-1,27-dioic acid;
Density: 0.95 g/cm3
Boiling Point: 582.1 °C at 760 mmHg
Flash Point: 319.9 °C
PSA: 74.60000
LogP: 8.90810
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Specification

The Heptacosanedioic acid, with the CAS registry number of 5638-06-2, is also known as Heptacosane-1,27-dioic acid. This chemical's molecular formula is C27H52O4 and molecular weight is 440.699380. What's more, it can be found in Legionella pneumophila.

Physical properties about the Heptacosanedioic acid are: (1)ACD/LogP: 10.90; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.3; (4)ACD/LogD (pH 7.4): 6.28; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 2720.9; (7)ACD/KOC (pH 5.5): 514872.81; (8)ACD/KOC (pH 7.4): 488.02; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 26; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 130.26 cm3; (15)Molar Volume: 463.4 cm3; (16)Surface Tension: 37.8 dyne/cm; (17)Density: 0.95 g/cm3; (18)Flash Point: 319.9 °C; (19)Enthalpy of Vaporization: 95.1 kJ/mol; (20)Boiling Point: 582.1 °C at 760 mmHg; (21)Vapour Pressure: 4.6E-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
(2) InChI: InChI=1/C27H52O4/c28-26(29)24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27(30)31/h1-25H2,(H,28,29)(H,30,31)
(3) InChIKey: JPUCVAQYQIGVSJ-UHFFFAOYAQ