Chemical Properties of iso-Amyl levulinate (CAS 71172-75-3)

InChI

InChI=1S/C10H18O3/c1-8(2)6-7-13-10(12)5-4-9(3)11/h8H,4-7H2,1-3H3

InChI Key

NYIALINCMIXBSP-UHFFFAOYSA-N

Formula

C10H18O3

SMILES

CC(=O)CCC(=O)OCCC(C)C

Molecular Weight¹

186.25

CAS

71172-75-3

Other Names

• Isopentyl levulinate
• Pentanoic acid, 4-oxo-, 3-methylbutyl ester
• 3-methylbutyl 4-oxopentanoate

• 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	-689.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.10	kJ/mol	Joback Calculated Property
ΔvapH°	62.45	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-1.49		Relay (1.0) Calculated Property
logPoct/wat	1.945		Crippen Calculated Property
McVol	160.770	ml/mol	McGowan Calculated Property
Pc	2263.26	kPa	Joback Calculated Property
Inp	[1284.00; 1284.00]
Inp	1284.00		NIST
Inp	1284.00		NIST
I	[1807.00; 1807.00]
I	1807.00		NIST
I	1807.00		NIST
Tboil	509.10	K	Relay (1.0) Calculated Property
Tc	683.31	K	Relay (1.0) Calculated Property
Tfus	242.04	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	[385.36; 459.72]	J/mol×K	[540.05; 721.89]
Cp,gas	385.36	J/mol×K	540.05	Joback Calculated Property
Cp,gas	399.29	J/mol×K	570.36	Joback Calculated Property
Cp,gas	412.60	J/mol×K	600.66	Joback Calculated Property
Cp,gas	425.29	J/mol×K	630.97	Joback Calculated Property
Cp,gas	437.37	J/mol×K	661.27	Joback Calculated Property
Cp,gas	448.84	J/mol×K	691.58	Joback Calculated Property
Cp,gas	459.72	J/mol×K	721.89	Joback Calculated Property
η	[0.0002053; 0.0056717]	Pa×s	[279.72; 540.05]
η	0.0056717	Pa×s	279.72	Joback Calculated Property
η	0.0022501	Pa×s	323.11	Joback Calculated Property
η	0.0011111	Pa×s	366.50	Joback Calculated Property
η	0.0006371	Pa×s	409.88	Joback Calculated Property
η	0.0004063	Pa×s	453.27	Joback Calculated Property
η	0.0002803	Pa×s	496.66	Joback Calculated Property
η	0.0002053	Pa×s	540.05	Joback Calculated Property
ΔvapH	[56.30; 59.40]	kJ/mol	[461.00; 462.00]
ΔvapH	56.30	kJ/mol	461.00	NIST
ΔvapH	59.40	kJ/mol	462.00	NIST

Similar Compounds

Find more compounds similar to iso-Amyl levulinate.

Sources

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

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