Chemical Properties of Butanoic acid, 3-oxo-, butyl ester

InChI

InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3

InChI Key

REIYHFWZISXFKU-UHFFFAOYSA-N

Formula

C8H14O3

SMILES

CCCCOC(=O)CC(C)=O

Molecular Weight¹

158.20

Other Names

• Acetoacetic acid, butyl ester
• Butyl acetoacetate
• Butylester kyseliny acetoctove

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (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	0.5666		Relay (1.0) Calculated Property
ΔfH°gas	-641.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.44	kJ/mol	Joback Calculated Property
ΔvapH°	56.49	kJ/mol	Relay (1.0) Calculated Property
IE	9.48	eV	Relay (1.0) Calculated Property
log10WS	-1.12		Relay (1.0) Calculated Property
logPoct/wat	1.309		Crippen Calculated Property
McVol	132.590	ml/mol	McGowan Calculated Property
Pc	2718.33	kPa	Joback Calculated Property
Inp	[1104.00; 1104.00]
Inp	1104.00		NIST
Inp	1104.00		NIST
I	1798.00		NIST
Tboil	476.84	K	Relay (1.0) Calculated Property
Tc	664.85	K	Relay (1.0) Calculated Property
Tfus	229.45	K	Relay (1.0) Calculated Property
Vc	0.500	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[294.52; 358.24]	J/mol×K	[494.73; 676.61]
Cp,gas	294.52	J/mol×K	494.73	Joback Calculated Property
Cp,gas	306.37	J/mol×K	525.04	Joback Calculated Property
Cp,gas	317.72	J/mol×K	555.36	Joback Calculated Property
Cp,gas	328.59	J/mol×K	585.67	Joback Calculated Property
Cp,gas	338.96	J/mol×K	615.98	Joback Calculated Property
Cp,gas	348.84	J/mol×K	646.29	Joback Calculated Property
Cp,gas	358.24	J/mol×K	676.61	Joback Calculated Property
η	[0.0002606; 0.0043237]	Pa×s	[272.18; 494.73]
η	0.0043237	Pa×s	272.18	Joback Calculated Property
η	0.0020446	Pa×s	309.27	Joback Calculated Property
η	0.0011350	Pa×s	346.36	Joback Calculated Property
η	0.0007061	Pa×s	383.45	Joback Calculated Property
η	0.0004776	Pa×s	420.55	Joback Calculated Property
η	0.0003442	Pa×s	457.64	Joback Calculated Property
η	0.0002606	Pa×s	494.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-oxo-, butyl ester.

Sources

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

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