Chemical Properties of Pentanoic acid, 4-oxo-, 2-methylpropyl ester (CAS 3757-32-2)

InChI

InChI=1S/C9H16O3/c1-7(2)6-12-9(11)5-4-8(3)10/h7H,4-6H2,1-3H3

InChI Key

WETOYPNHZMSVFZ-UHFFFAOYSA-N

Formula

C9H16O3

SMILES

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

Molecular Weight¹

172.22

CAS

3757-32-2

Other Names

• iso-Butyl levulinate
• isobutyl 4-oxovalerate

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	0.5765		Relay (1.0) Calculated Property
ΔfH°gas	-674.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.51	kJ/mol	Joback Calculated Property
ΔvapH°	58.85	kJ/mol	Relay (1.0) Calculated Property
IE	9.45	eV	Relay (1.0) Calculated Property
log10WS	-0.99		Relay (1.0) Calculated Property
logPoct/wat	1.555		Crippen Calculated Property
McVol	146.680	ml/mol	McGowan Calculated Property
Pc	2485.07	kPa	Joback Calculated Property
Inp	[1183.00; 1183.00]
Inp	1183.00		NIST
Inp	1183.00		NIST
I	1696.00		NIST
Tboil	495.58	K	Relay (1.0) Calculated Property
Tc	664.92	K	Relay (1.0) Calculated Property
Tfus	251.89	K	Relay (1.0) Calculated Property
Vc	0.551	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	[339.11; 409.21]	J/mol×K	[517.17; 700.92]
Cp,gas	339.11	J/mol×K	517.17	Joback Calculated Property
Cp,gas	352.22	J/mol×K	547.79	Joback Calculated Property
Cp,gas	364.75	J/mol×K	578.42	Joback Calculated Property
Cp,gas	376.71	J/mol×K	609.04	Joback Calculated Property
Cp,gas	388.10	J/mol×K	639.67	Joback Calculated Property
Cp,gas	398.93	J/mol×K	670.29	Joback Calculated Property
Cp,gas	409.21	J/mol×K	700.92	Joback Calculated Property
η	[0.0002261; 0.0060162]	Pa×s	[268.45; 517.17]
η	0.0060162	Pa×s	268.45	Joback Calculated Property
η	0.0024153	Pa×s	309.90	Joback Calculated Property
η	0.0012026	Pa×s	351.36	Joback Calculated Property
η	0.0006938	Pa×s	392.81	Joback Calculated Property
η	0.0004445	Pa×s	434.26	Joback Calculated Property
η	0.0003078	Pa×s	475.72	Joback Calculated Property
η	0.0002261	Pa×s	517.17	Joback Calculated Property
ΔvapH	[54.70; 61.50]	kJ/mol	[420.50; 444.00]
ΔvapH	61.50	kJ/mol	420.50	NIST
ΔvapH	54.70	kJ/mol	444.00	NIST

Similar Compounds

Find more compounds similar to Pentanoic acid, 4-oxo-, 2-methylpropyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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