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52894-25-4

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Basic Information
CAS No.: 52894-25-4
Name: 1,2,7,8-Octanetetrol
Article Data: 1
Molecular Structure:
Molecular Structure of 52894-25-4 (1,2,7,8-Octanetetrol)
Formula: C8H18O4
Molecular Weight: 178.229
Synonyms: 1,2,7,8-OCTANETETROL;octane-1,2,7,8-tetrol;Einecs 258-241-4
EINECS: 258-241-4
Density: 1.177g/cm3
Melting Point: 82-85 °C
Boiling Point: 397.4 °C at 760 mmHg
Flash Point: 199.8 °C
Safety: 22-24/25
PSA: 80.92000
LogP: -0.74680
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Specification

The 1,2,7,8-Octanetetrol, with CAS registry number 52894-25-4, belongs to the following product categories: (1)Organic Building Blocks; (2)Oxygen Compounds; (3)Polyols. It has the systematic name of octane-1,2,7,8-tetrol. And the chemical formula of this chemical is C8H18O4. What's more, its EINECS is 258-241-4. When use it, do not breathe dust and avoid contact with skin and eyes.

Physical properties of 1,2,7,8-Octanetetrol: (1)ACD/LogP: -2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.48; (4)ACD/LogD (pH 7.4): -2.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.07; (8)ACD/KOC (pH 7.4): 1.07; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 36.92 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 45.16 cm3; (15)Molar Volume: 151.3 cm3; (16)Polarizability: 17.9×10-24cm3; (17)Surface Tension: 54.9 dyne/cm; (18)Density: 1.177 g/cm3; (19)Flash Point: 199.8 °C; (20)Enthalpy of Vaporization: 74.89 kJ/mol; (21)Boiling Point: 397.4 °C at 760 mmHg; (22)Vapour Pressure: 5.76E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OCC(O)CCCCC(O)CO
(2)InChI: InChI=1/C8H18O4/c9-5-7(11)3-1-2-4-8(12)6-10/h7-12H,1-6H2
(3)InChIKey: TZSZOUXLMCRLSU-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C8H18O4/c9-5-7(11)3-1-2-4-8(12)6-10/h7-12H,1-6H2
(5)Std. InChIKey: TZSZOUXLMCRLSU-UHFFFAOYSA-N