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).
• 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).
• 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
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[192.14; 429.72]	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			2.67020e+01
Coefficient B			6.86960e-01
Coefficient C			-3.01300e-04
Coefficient D			1.73600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	192.14	J/mol×K	273.00	Calculated Property
Cp,gas	232.79	J/mol×K	353.78	Calculated Property
Cp,gas	269.75	J/mol×K	434.56	Calculated Property
Cp,gas	303.08	J/mol×K	515.33	Calculated Property
Cp,gas	332.82	J/mol×K	596.11	Calculated Property
Cp,gas	359.03	J/mol×K	676.89	Calculated Property
Cp,gas	381.78	J/mol×K	757.67	Calculated Property
Cp,gas	401.10	J/mol×K	838.44	Calculated Property
Cp,gas	417.07	J/mol×K	919.22	Calculated Property
Cp,gas	429.72	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0063052; 0.0002824]	Pa×s	[257.18; 476.02]	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			-1.18222e+01
Coefficient B			1.73745e+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.			257.18
Temperature range, max.			476.02
η	0.0063052	Pa×s	257.18	Calculated Property
η	0.0035177	Pa×s	281.50	Calculated Property
η	0.0021534	Pa×s	305.81	Calculated Property
η	0.0014170	Pa×s	330.13	Calculated Property
η	0.0009876	Pa×s	354.44	Calculated Property
η	0.0007210	Pa×s	378.76	Calculated Property
η	0.0005467	Pa×s	403.07	Calculated Property
η	0.0004278	Pa×s	427.39	Calculated Property
η	0.0003437	Pa×s	451.70	Calculated Property
η	0.0002824	Pa×s	476.02	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.08]	kPa	[321.00; 481.40]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54038e+01
Coefficient B			-4.53956e+03
Coefficient C			-6.06010e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			321.00
Temperature range, max.			481.40
Pvap	0.13	kPa	321.00	Calculated Property
Pvap	0.40	kPa	338.82	Calculated Property
Pvap	1.07	kPa	356.64	Calculated Property
Pvap	2.56	kPa	374.47	Calculated Property
Pvap	5.57	kPa	392.29	Calculated Property
Pvap	11.20	kPa	410.11	Calculated Property
Pvap	21.02	kPa	427.93	Calculated Property
Pvap	37.24	kPa	445.76	Calculated Property
Pvap	62.73	kPa	463.58	Calculated Property
Pvap	101.08	kPa	481.40	Calculated Property

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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