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2-Butynedioic acid

ChemSpider ID: 13872839
Molecular Formula: C₄H₂O₄
Monoisotopic mass: 113.995308 Da
Systematic name

2-Butynedioic acid
SMILES and InChIs

SMILES:

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

Std. InChI:

InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8) Copied

Std. InChIKey:

YTIVTFGABIZHHX-UHFFFAOYSA-N Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	0.341	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-4.41	ACD/LogD (pH 7.4):	-4.41
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#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:	21.715 cm³
Molar Volume:	67.119 cm³	Polarizability:	8.608 10^-24cm³
Surface Tension:	101.49299621582 dyne/cm	Density:	1.699 g/cm³
Flash Point:	187.153 °C	Enthalpy of Vaporization:	66.819 kJ/mol
Boiling Point:	362.388 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Click to predict properties on the Chemicalize site

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