Chemical Properties of Pentanoic acid, 4-oxo-, propyl ester (CAS 645-67-0)

InChI

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

InChI Key

QOSMNYMQXIVWKY-UHFFFAOYSA-N

Formula

C8H14O3

SMILES

CCCOC(=O)CCC(C)=O

Molecular Weight¹

158.19

CAS

645-67-0

Other Names

• n-Propyl levulinate
• propyl 4-oxopentanoate
• propyl levulinate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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	0.5652		Relay (1.0) Calculated Property
ΔfG°	-422.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-645.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.44	kJ/mol	Joback Calculated Property
ΔvapH°	57.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.47	eV	Relay (1.0) Calculated Property
log10WS	-0.56		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	[1064.00; 1125.00]
Inp	1064.00		NIST
Inp	1125.00		NIST
Inp	1064.00		NIST
I	[1663.00; 1663.00]
I	1663.00		NIST
I	1663.00		NIST
Tboil	486.22	K	Relay (1.0) Calculated Property
Tc	674.00	K	Critical temperatures and pressures, heat capacities, and thermal diffusivities of levulinic acid and four n-alkyl levulinates
Tfus	249.60	K	Relay (1.0) Calculated Property
Vc	0.503	m3/kmol	Relay (1.0) Calculated Property

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
ΔvapH	[54.00; 56.30]	kJ/mol	[413.50; 436.00]
ΔvapH	56.30	kJ/mol	413.50	NIST
ΔvapH	54.00	kJ/mol	436.00	NIST

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Critical temperatures and pressures, heat capacities, and thermal diffusivities of levulinic acid and four n-alkyl levulinates
• Joback Method
• McGowan Method
• NIST Webbook

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