Chemical Properties of 3-Butyne-2-one

InChI

InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3

InChI Key

XRGPFNGLRSIPSA-UHFFFAOYSA-N

Formula

C4H4O

SMILES

C#CC(C)=O

Molecular Weight¹

68.07

Other Names

• Methyl ethynyl ketone
• 1-Butyn-3-one
• Ketone, ethynyl methyl
• Ethynyl methyl ketone
• Acetylacetylene
• Acetylethyne
• But-3-yn-2-one

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2109		Relay (1.0) Calculated Property
ΔfG°	76.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-4.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.69	kJ/mol	Joback Calculated Property
ΔvapH°	33.01	kJ/mol	Relay (1.0) Calculated Property
IE	[10.17; 10.28]	eV
IE	10.25	eV	NIST
IE	10.19	eV	NIST
IE	10.28	eV	NIST
IE	10.25 ± 0.05	eV	NIST
IE	10.17	eV	NIST
logPoct/wat	0.209		Crippen Calculated Property
McVol	60.190	ml/mol	McGowan Calculated Property
Pc	5168.28	kPa	Joback Calculated Property
Tboil	358.00	K	NIST
Tc	532.01	K	Relay (1.0) Calculated Property
Tfus	272.24	K	Relay (1.0) Calculated Property
Vc	0.216	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[80.08; 157.03]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.03900e+01
Coefficient B			2.61920e-01
Coefficient C			-1.71030e-04
Coefficient D			4.57500e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	80.08	J/mol×K	273.00	Calculated Property
Cp,gas	93.67	J/mol×K	353.78	Calculated Property
Cp,gas	105.67	J/mol×K	434.56	Calculated Property
Cp,gas	116.21	J/mol×K	515.33	Calculated Property
Cp,gas	125.44	J/mol×K	596.11	Calculated Property
Cp,gas	133.51	J/mol×K	676.89	Calculated Property
Cp,gas	140.56	J/mol×K	757.67	Calculated Property
Cp,gas	146.73	J/mol×K	838.44	Calculated Property
Cp,gas	152.17	J/mol×K	919.22	Calculated Property
Cp,gas	157.03	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Butyne-2-one.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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