Chemical Properties of BUTANOIC ACID, 3-OXO-, 2-METHYLPROPYL ESTER

InChI

InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3

InChI Key

ZYXNLVMBIHVDRH-UHFFFAOYSA-N

Formula

C8H14O3

SMILES

CC(=O)CC(=O)OCC(C)C

Molecular Weight¹

158.20

Other Names

• 2-Methyl-1-propyl acetoacetate
• Acetoacetic acid, isobutyl ester
• Isobutyl 3-ketobutanoate
• Isobutyl 3-ketobutyrate
• Isobutyl acetoacetate

• 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 : Polar retention indices.
• 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	0.5374		Relay (1.0) Calculated Property
ΔfH°gas	-654.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.92	kJ/mol	Joback Calculated Property
ΔvapH°	54.86	kJ/mol	Relay (1.0) Calculated Property
IE	9.48	eV	Relay (1.0) Calculated Property
log10WS	-1.04		Relay (1.0) Calculated Property
logPoct/wat	1.165		Crippen Calculated Property
McVol	132.590	ml/mol	McGowan Calculated Property
Pc	2741.15	kPa	Joback Calculated Property
I	[1586.00; 1586.00]
I	1586.00		NIST
I	1586.00		NIST
Tboil	477.00	K	NIST
Tc	657.80	K	Relay (1.0) Calculated Property
Tfus	236.46	K	Relay (1.0) Calculated Property
Vc	0.493	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	[294.74; 359.98]	J/mol×K	[494.29; 680.03]
Cp,gas	294.74	J/mol×K	494.29	Joback Calculated Property
Cp,gas	306.92	J/mol×K	525.25	Joback Calculated Property
Cp,gas	318.57	J/mol×K	556.20	Joback Calculated Property
Cp,gas	329.70	J/mol×K	587.16	Joback Calculated Property
Cp,gas	340.31	J/mol×K	618.12	Joback Calculated Property
Cp,gas	350.40	J/mol×K	649.07	Joback Calculated Property
Cp,gas	359.98	J/mol×K	680.03	Joback Calculated Property
η	[0.0002468; 0.0063052]	Pa×s	[257.18; 494.29]
η	0.0063052	Pa×s	257.18	Joback Calculated Property
η	0.0025639	Pa×s	296.70	Joback Calculated Property
η	0.0012882	Pa×s	336.22	Joback Calculated Property
η	0.0007481	Pa×s	375.74	Joback Calculated Property
η	0.0004817	Pa×s	415.25	Joback Calculated Property
η	0.0003349	Pa×s	454.77	Joback Calculated Property
η	0.0002468	Pa×s	494.29	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to BUTANOIC ACID, 3-OXO-, 2-METHYLPROPYL ESTER.

Sources

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

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