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).
• 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	-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
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[234.57; 532.90]	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			2.48840e+01
Coefficient B			8.76960e-01
Coefficient C			-4.10100e-04
Coefficient D			4.11600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	234.57	J/mol×K	273.00	Calculated Property
Cp,gas	285.63	J/mol×K	353.78	Calculated Property
Cp,gas	331.91	J/mol×K	434.56	Calculated Property
Cp,gas	373.53	J/mol×K	515.33	Calculated Property
Cp,gas	410.64	J/mol×K	596.11	Calculated Property
Cp,gas	443.35	J/mol×K	676.89	Calculated Property
Cp,gas	471.81	J/mol×K	757.67	Calculated Property
Cp,gas	496.13	J/mol×K	838.44	Calculated Property
Cp,gas	516.45	J/mol×K	919.22	Calculated Property
Cp,gas	532.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0056717; 0.0002623]	Pa×s	[279.72; 505.32]	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			-1.20569e+01
Coefficient B			1.92577e+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.			279.72
Temperature range, max.			505.32
η	0.0056717	Pa×s	279.72	Calculated Property
η	0.0032196	Pa×s	304.79	Calculated Property
η	0.0019919	Pa×s	329.85	Calculated Property
η	0.0013189	Pa×s	354.92	Calculated Property
η	0.0009220	Pa×s	379.99	Calculated Property
η	0.0006738	Pa×s	405.05	Calculated Property
η	0.0005108	Pa×s	430.12	Calculated Property
η	0.0003991	Pa×s	455.19	Calculated Property
η	0.0003201	Pa×s	480.25	Calculated Property
η	0.0002623	Pa×s	505.32	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.74]	kPa	[348.80; 521.10]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.59239e+01
Coefficient B			-5.26802e+03
Coefficient C			-5.49640e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			348.80
Temperature range, max.			521.10
Pvap	0.13	kPa	348.80	Calculated Property
Pvap	0.40	kPa	367.94	Calculated Property
Pvap	1.06	kPa	387.09	Calculated Property
Pvap	2.53	kPa	406.23	Calculated Property
Pvap	5.48	kPa	425.38	Calculated Property
Pvap	11.03	kPa	444.52	Calculated Property
Pvap	20.79	kPa	463.67	Calculated Property
Pvap	37.00	kPa	482.81	Calculated Property
Pvap	62.70	kPa	501.96	Calculated Property
Pvap	101.74	kPa	521.10	Calculated Property

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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