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).
• P_vap : Vapor 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
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[213.35; 481.31]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.57930e+01
Coefficient B			7.81960e-01
Coefficient C			-3.55700e-04
Coefficient D			2.92600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	213.35	J/mol×K	273.00	Calculated Property
Cp,gas	259.21	J/mol×K	353.78	Calculated Property
Cp,gas	300.83	J/mol×K	434.56	Calculated Property
Cp,gas	338.30	J/mol×K	515.33	Calculated Property
Cp,gas	371.73	J/mol×K	596.11	Calculated Property
Cp,gas	401.19	J/mol×K	676.89	Calculated Property
Cp,gas	426.79	J/mol×K	757.67	Calculated Property
Cp,gas	448.62	J/mol×K	838.44	Calculated Property
Cp,gas	466.76	J/mol×K	919.22	Calculated Property
Cp,gas	481.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0060162; 0.0002738]	Pa×s	[268.45; 490.64]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.19362e+01
Coefficient B			1.83161e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			268.45
Temperature range, max.			490.64
η	0.0060162	Pa×s	268.45	Calculated Property
η	0.0033866	Pa×s	293.14	Calculated Property
η	0.0020844	Pa×s	317.83	Calculated Property
η	0.0013759	Pa×s	342.51	Calculated Property
η	0.0009604	Pa×s	367.20	Calculated Property
η	0.0007014	Pa×s	391.89	Calculated Property
η	0.0005317	Pa×s	416.58	Calculated Property
η	0.0004158	Pa×s	441.27	Calculated Property
η	0.0003337	Pa×s	465.96	Calculated Property
η	0.0002738	Pa×s	490.64	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.37]	kPa	[338.00; 503.10]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49461e+01
Coefficient B			-4.35140e+03
Coefficient C			-8.17550e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			338.00
Temperature range, max.			503.10
Pvap	0.13	kPa	338.00	Calculated Property
Pvap	0.41	kPa	356.34	Calculated Property
Pvap	1.10	kPa	374.69	Calculated Property
Pvap	2.63	kPa	393.03	Calculated Property
Pvap	5.73	kPa	411.38	Calculated Property
Pvap	11.48	kPa	429.72	Calculated Property
Pvap	21.48	kPa	448.07	Calculated Property
Pvap	37.85	kPa	466.41	Calculated Property
Pvap	63.35	kPa	484.76	Calculated Property
Pvap	101.37	kPa	503.10	Calculated Property

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

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