Chemical Properties of Pentanoic acid, 4-oxo-, pentyl ester (CAS 20279-49-6)

InChI

InChI=1S/C10H18O3/c1-3-4-5-8-13-10(12)7-6-9(2)11/h3-8H2,1-2H3

InChI Key

NLDFWNCRMVSDMC-UHFFFAOYSA-N

Formula

C10H18O3

SMILES

CCCCCOC(=O)CCC(C)=O

Molecular Weight¹

186.25

CAS

20279-49-6

Other Names

• n-Amyl levulinate
• Pentyl 4-oxopentanoate
• Pentyl levulinate
• Levulinic acid, pentyl ester
• pentyl 4-oxovalerate

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : 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	0.6420		Relay (1.0) Calculated Property
ΔfG°	-405.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-683.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.62	kJ/mol	Joback Calculated Property
ΔvapH°	62.94	kJ/mol	Relay (1.0) Calculated Property
IE	9.35	eV	Relay (1.0) Calculated Property
log10WS	-1.56		Relay (1.0) Calculated Property
logPoct/wat	2.089		Crippen Calculated Property
McVol	160.770	ml/mol	McGowan Calculated Property
Pc	2246.13	kPa	Joback Calculated Property
Inp	[1324.00; 1325.00]
Inp	1325.00		NIST
Inp	1325.00		NIST
Inp	1324.00		NIST
Ip	[1860.00; 1860.00]
Ip	1860.00		NIST
Ip	1860.00		NIST
Tboil	516.12	K	Relay (1.0) Calculated Property
Tc	689.59	K	Relay (1.0) Calculated Property
Tfus	253.32	K	Relay (1.0) Calculated Property
Vc	0.608	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[56.20; 66.30]	kJ/mol	[440.50; 466.00]
ΔvapH	66.30	kJ/mol	440.50	NIST
ΔvapH	56.20	kJ/mol	466.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[234.88; 532.37]	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			2.65660e+01
Coefficient B			8.71040e-01
Coefficient C			-4.06900e-04
Coefficient D			4.16600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	234.88	J/mol×K	273.00	Calculated Property
Cp,gas	285.64	J/mol×K	353.78	Calculated Property
Cp,gas	331.66	J/mol×K	434.56	Calculated Property
Cp,gas	373.08	J/mol×K	515.33	Calculated Property
Cp,gas	410.04	J/mol×K	596.11	Calculated Property
Cp,gas	442.65	J/mol×K	676.89	Calculated Property
Cp,gas	471.06	J/mol×K	757.67	Calculated Property
Cp,gas	495.39	J/mol×K	838.44	Calculated Property
Cp,gas	515.79	J/mol×K	919.22	Calculated Property
Cp,gas	532.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0040179; 0.0002827]	Pa×s	[294.72; 503.19]	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			-1.19229e+01
Coefficient B			1.88795e+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.			294.72
Temperature range, max.			503.19
η	0.0040179	Pa×s	294.72	Calculated Property
η	0.0025193	Pa×s	317.88	Calculated Property
η	0.0016830	Pa×s	341.05	Calculated Property
η	0.0011835	Pa×s	364.21	Calculated Property
η	0.0008681	Pa×s	387.38	Calculated Property
η	0.0006594	Pa×s	410.54	Calculated Property
η	0.0005158	Pa×s	433.70	Calculated Property
η	0.0004136	Pa×s	456.87	Calculated Property
η	0.0003389	Pa×s	480.03	Calculated Property
η	0.0002827	Pa×s	503.19	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.82]	kPa	[354.50; 526.40]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48559e+01
Coefficient B			-4.45958e+03
Coefficient C			-9.05820e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			354.50
Temperature range, max.			526.40
Pvap	0.13	kPa	354.50	Calculated Property
Pvap	0.41	kPa	373.60	Calculated Property
Pvap	1.10	kPa	392.70	Calculated Property
Pvap	2.64	kPa	411.80	Calculated Property
Pvap	5.76	kPa	430.90	Calculated Property
Pvap	11.57	kPa	450.00	Calculated Property
Pvap	21.63	kPa	469.10	Calculated Property
Pvap	38.10	kPa	488.20	Calculated Property
Pvap	63.70	kPa	507.30	Calculated Property
Pvap	101.82	kPa	526.40	Calculated Property

Similar Compounds

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

Sources

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

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