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Search term: BPZDNNACNGCKNM-UHFFFAOYAX
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Inherent Properties, Identifiers and References
ChemSpider ID: 276652
Empirical Formula: C9H18O7
Molecular Weight: 238.235
Nominal Mass: 238 Da
Average Mass: 238.235 Da
Monoisotopic Mass: 238.105253 Da
Systematic Name: 6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol; propane-2,2-diol
SMILES: OC2C(O)C(O)C1OC2OC1.OC(O)(C)C
InChI: InChI=1/C6H10O5.C3H8O2/c7-3-2-1-10-6(11-2)5(9)4(3)8;1-3(2,4)5/h2-​9H,1H2;4-5H,1-2H3
InChIKey: BPZDNNACNGCKNM-UHFFFAOYAX
Std. InChI: InChI=1S/C6H10O5.C3H8O2/c7-3-2-1-10-6(11-2)5(9)4(3)8;1-3(2,4)5/h2​-9H,1H2;4-5H,1-2H3
Std. InChIKey: BPZDNNACNGCKNM-UHFFFAOYSA-N
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ACD/LogP: -0.04 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 5 #H bond donors: 3
#Freely Rotating Bonds: 3 Polar Surface Area: 46.15 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 185.9 °C Enthalpy of Vaporization: 73.13 kJ/mol
Boiling Point: 383.8 °C at 760 mmHg Vapour Pressure: 1.81E-07 mmHg at 25°C