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Inherent Properties, Identifiers and References

ChemSpider ID:	16251973
Empirical Formula:	C₆H₁₄O₁₁P₂
Molecular Weight:	324.1163
Nominal Mass:	324 Da
Average Mass:	324.1163 Da
Monoisotopic Mass:	324.001133 Da

Systematic Name:

phosphono (2,3,4-trihydroxy-1-methyl-5-oxo-pentyl) hydrogen phosphate

SMILES:

OP(O)(=O)OP(=O)(O)OC(C)C(O)C(O)C(O)C=O

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:		# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	11	#H bond donors:	6
#Freely Rotating Bonds:	11	Polar Surface Area:	210.67 Å²
Index of Refraction:	1.566	Molar Refractivity:	56.31 cm³
Molar Volume:	172.4 cm³	Polarizability:	22.32 10^-24cm³
Surface Tension:	105.8 dyne/cm	Density:	1.879 g/cm³
Flash Point:	342.6 °C	Enthalpy of Vaporization:	108.68 kJ/mol
Boiling Point:	642.9 °C at 760 mmHg	Vapour Pressure:	3.07E-19 mmHg at 25°C