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1871-52-9

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Basic Information
CAS No.: 1871-52-9
Name: 1,3,5-Cyclooctatriene
Article Data: 6
Molecular Structure:
Molecular Structure of 1871-52-9 (1,3,5-Cyclooctatriene)
Formula: C8H10
Molecular Weight: 106.167
Synonyms: Cyclooctatriene;Cycloocta-1,3,5-triene;
Density: 0.871 g/cm3
Melting Point: -83.25°C
Boiling Point: 145.5 °C at 760 mmHg
Flash Point: 27.8 °C
PSA: 0.00000
LogP: 2.44880
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Specification

The 1,3,5-Cyclooctatriene, with the CAS registry number 1871-52-9, is also known as Cyclooctatriene. This chemical's molecular formula is C8H10 and molecular weight is 106.17. What's more, its systematic name is Cycloocta-1,3,5-triene.

Physical properties of 1,3,5-Cyclooctatriene are: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.1; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 132.75; (6)ACD/BCF (pH 7.4): 132.75; (7)ACD/KOC (pH 5.5): 1151.55; (8)ACD/KOC (pH 7.4): 1151.55; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 35.7 cm3; (15)Molar Volume: 121.8 cm3; (16)Polarizability: 14.15×10-24 cm3; (17)Surface Tension: 34.1 dyne/cm; (18)Density: 0.871 g/cm3; (19)Flash Point: 27.8 °C; (20)Enthalpy of Vaporization: 36.68 kJ/mol; (21)Boiling Point: 145.5 °C at 760 mmHg; (22)Vapour Pressure: 6.11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: C\1=C\C=C/C=C\CC/1
(2)InChI: InChI=1/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-
(3)InChIKey: ICPMUWPXCAVOOQ-XCADPSHZBV