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Inherent Properties, Identifiers and References
ChemSpider ID: 13885741
Empirical Formula: C5H4O3
Molecular Weight: 112.0835
Nominal Mass: 112 Da
Average Mass: 112.0835 Da
Monoisotopic Mass: 112.016044 Da
Systematic Name: furan-2-carboxylic acid
SMILES: OC(=O)c1ccco1
InChI:
InChIKey: -
Std. InChI: InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
Std. InChIKey: SMNDYUVBFMFKNZ-UHFFFAOYSA-N
(Details...) Predicted Properties
LogP: ACD/LogP: 0.64
# of Rule of 5 Violations: 0
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: 3 #H bond donors: 1
#Freely Rotating Bonds: 1 Polar Surface Area: 50.44 Å2
Index of Refraction: 1.513 Molar Refractivity: 25.48 cm3
Molar Volume: 84.7 cm3 Polarizability: 10.1 10-24cm3
Surface Tension: 48.2 dyne/cm Density: 1.322 g/cm3
Flash Point: 94.2 °C Enthalpy of Vaporization: 49.55 kJ/mol
Boiling Point: 232.1 °C at 760 mmHg Vapour Pressure: 0.0334 mmHg at 25°C