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68052-37-9

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Basic Information
CAS No.: 68052-37-9
Name: Dicyclohexylammonium phosphate (3:1)
Molecular Structure:
Molecular Structure of 68052-37-9 (Dicyclohexylammonium phosphate (3:1))
Formula: C36H72N3O4P
Molecular Weight: 641.95
Synonyms: N,N-Diclohexylamine;Dicyclohexylazanium phosphate;Dicyclohexylamine monophosphate;Cyclohexanamine, N-cyclohexyl-, phosphate (3:1);N-Cyclohexyl-cyclohexylamine;
EINECS: 268-320-5
Density: 0.91 g/cm3
Boiling Point: 256.1 ºC at 760 mmHg
Flash Point: 96.1 ºC
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Specification

The Dicyclohexylammonium phosphate (3:1), with the CAS registry number 68052-37-9, is also known as Cyclohexanamine, N-cyclohexyl-, phosphate (3:1). Its EINECS number is 268-320-5. This chemical's molecular formula is C36H72N3O4P and molecular weight is 220.25. What's more, its systematic name is tris(N-cyclohexylcyclohexanaminium) phosphate. 

Physical properties of Dicyclohexylammonium phosphate (3:1) are: (1)ACD/LogP: 3.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.92; (8)ACD/KOC (pH 7.4): 2.15; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Flash Point: 96.1 °C; (13)Enthalpy of Vaporization: 49.36 kJ/mol; (14)Boiling Point: 256.1 °C at 760 mmHg; (15)Vapour Pressure: 0.0157 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]P([O-])([O-])=O.C2C([NH2+]C1CCCCC1)CCCC2.C1CCCCC1[NH2+]C2CCCCC2.C1CCCCC1[NH2+]C2CCCCC2
(2)InChI: InChI=1S/3C12H23N.H3O4P/c3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(2,3)4/h3*11-13H,1-10H2;(H3,1,2,3,4)
(3)InChIKey: SAXQIRRYXYQXCQ-UHFFFAOYSA-N