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78980-33-3

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Basic Information
CAS No.: 78980-33-3
Name: undecane-1,11-diyl diisocyanate
Article Data: 5
Molecular Structure:
Molecular Structure of 78980-33-3 (undecane-1,11-diyl diisocyanate)
Formula: C13H22N2O2
Molecular Weight: 238.33
Synonyms: Isocyanic acid, undecamethyleneester (6CI);Undecamethylene diisocyanate;
EINECS: 279-028-2
Density: 0.969 g/cm3
Boiling Point: 332.741 °C at 760 mmHg
Flash Point: 136.522 °C
PSA: 58.86000
LogP: 3.16890
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Specification

The Undecane, 1,11-diisocyanato- is an organic compound with the formula C13H22N2O2. With the CAS registry number 78980-33-3, the IUPAC name of this chemical is 1,11-diisocyanatoundecane.

Physical properties about Undecane, 1,11-diisocyanato- are: (1)ACD/LogP: 6.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 12353; (6)ACD/BCF (pH 7.4): 12353; (7)ACD/KOC (pH 5.5): 29544; (8)ACD/KOC (pH 7.4): 29544; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 12; (11)Polar Surface Area: 58.86 Å2; (12)Index of Refraction: 1.483; (13)Molar Refractivity: 70.271 cm3; (14)Molar Volume: 245.912 cm3; (15)Polarizability: 27.858×10-24cm3; (16)Surface Tension: 37.154 dyne/cm; (17)Density: 0.969 g/cm3; (18)Flash Point: 136.522 °C; (19)Enthalpy of Vaporization: 57.554 kJ/mol; (20)Boiling Point: 332.741 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N\CCCCCCCCCCC\N=C=O
(2)InChI: InChI=1/C13H22N2O2/c16-12-14-10-8-6-4-2-1-3-5-7-9-11-15-13-17/h1-11H2
(3)InChIKey: IYJMQRLCWBFHJL-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C13H22N2O2/c16-12-14-10-8-6-4-2-1-3-5-7-9-11-15-13-17/h1-11H2
(5)Std. InChIKey: IYJMQRLCWBFHJL-UHFFFAOYSA-N