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Inherent Properties, Identifiers and References

ChemSpider ID:	13872839
Empirical Formula:	C₄H₂O₄
Molecular Weight:	114.0563
Nominal Mass:	114 Da
Average Mass:	114.0563 Da
Monoisotopic Mass:	113.995309 Da

Systematic Name:

but-2-ynedioic acid

SMILES:

OC(=O)C#CC(O)=O

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:	ACD/LogP: 0.34	# 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:	4	#H bond donors:	2
#Freely Rotating Bonds:	1	Polar Surface Area:	74.6 Å²
Index of Refraction:	1.56	Molar Refractivity:	21.71 cm³
Molar Volume:	67.1 cm³	Polarizability:	8.6 10^-24cm³
Surface Tension:	101.4 dyne/cm	Density:	1.699 g/cm³
Flash Point:	187.2 °C	Enthalpy of Vaporization:	66.82 kJ/mol
Boiling Point:	362.4 °C at 760 mmHg	Vapour Pressure:	3.08E-06 mmHg at 25°C