Chemical Properties of Pentanoic acid, 4-oxo-, 1-methylethyl ester (CAS 21884-26-4)

InChI

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

InChI Key

MGJRGGIHFUREHT-UHFFFAOYSA-N

Formula

C8H14O3

SMILES

CC(=O)CCC(=O)OC(C)C

Molecular Weight¹

158.19

CAS

21884-26-4

Other Names

• iso-Propyl levulinate
• isopropyl 4-oxovalerate

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-660.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.92	kJ/mol	Joback Calculated Property
ΔvapH°	57.28	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-0.61		Relay (1.0) Calculated Property
logPoct/wat	1.307		Crippen Calculated Property
McVol	132.590	ml/mol	McGowan Calculated Property
Pc	2741.15	kPa	Joback Calculated Property
Inp	[1068.00; 1068.00]
Inp	1068.00		NIST
Inp	1068.00		NIST
I	1575.00		NIST
Tboil	455.23	K	Relay (1.0) Calculated Property
Tc	639.22	K	Relay (1.0) Calculated Property
Tfus	255.56	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them 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
ΔvapH	[52.00; 56.60]	kJ/mol	[401.00; 422.00]
ΔvapH	56.60	kJ/mol	401.00	NIST
ΔvapH	52.00	kJ/mol	422.00	NIST

Similar Compounds

Find more compounds similar to Pentanoic acid, 4-oxo-, 1-methylethyl ester.

Sources

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

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