Chemical Properties of Hexanoic acid, pentyl ester (CAS 540-07-8)

InChI

InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3

InChI Key

WRFZKAGPPQGDDQ-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

CCCCCOC(=O)CCCCC

Molecular Weight¹

186.29

CAS

540-07-8

Other Names

• Amyl caproate
• Amyl capronate
• Amyl hexanoate
• Amyl hexoate
• NSC 46119
• Pentyl caproate
• Pentyl ester hexanoic acid
• Pentyl hexanoate
• n-Amyl caproate
• n-Amyl n-hexanoate

• 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).
• 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	0.6585		Relay (1.0) Calculated Property
ΔfH°gas	-592.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.61	kJ/mol	Joback Calculated Property
ΔvapH°	61.54	kJ/mol	Relay (1.0) Calculated Property
IE	9.60	eV	Relay (1.0) Calculated Property
log10WS	-3.54		Relay (1.0) Calculated Property
logPoct/wat	3.300		Crippen Calculated Property
McVol	173.290	ml/mol	McGowan Calculated Property
Pc	1942.37	kPa	Joback Calculated Property
Inp	[1246.00; 1293.00]
Inp	Outlier 1246.00		NIST
Inp	1272.00		NIST
Inp	1268.00		NIST
Inp	1270.00		NIST
Inp	1273.00		NIST
Inp	1270.00		NIST
Inp	1274.00		NIST
Inp	1270.00		NIST
Inp	1272.00		NIST
Inp	Outlier 1246.00		NIST
Inp	1280.00		NIST
Inp	1282.00		NIST
Inp	1287.00		NIST
Inp	1286.00		NIST
Inp	1287.00		NIST
Inp	1288.00		NIST
Inp	1287.00		NIST
Inp	1289.00		NIST
Inp	1293.00		NIST
Inp	1282.00		NIST
Inp	1282.00		NIST
Inp	Outlier 1246.00		NIST
Inp	1277.00		NIST
Inp	1279.00		NIST
Inp	1286.00		NIST
Inp	1293.00		NIST
Inp	1279.00		NIST
I	[1471.00; 1525.00]
I	1501.00		NIST
I	Outlier 1471.00		NIST
I	1525.00		NIST
I	1509.00		NIST
I	1485.00		NIST
I	1505.00		NIST
I	1510.00		NIST
I	1500.00		NIST
I	1502.00		NIST
I	1500.00		NIST
I	1502.00		NIST
I	1501.00		NIST
I	1499.00		NIST
I	1500.00		NIST
I	1525.00		NIST
I	1509.00		NIST
I	1502.00		NIST
I	Outlier 1471.00		NIST
I	1501.00		NIST
Tboil	[484.15; 499.31]	K
Tboil	498.00 ± 4.00	K	NIST
Tboil	499.31 ± 0.30	K	NIST
Tboil	497.00 ± 2.00	K	NIST
Tboil	484.15 ± 6.00	K	NIST
Tc	676.98	K	Relay (1.0) Calculated Property
Tfus	[223.20; 226.20]	K
Tfus	226.20 ± 0.80	K	NIST
Tfus	223.20 ± 0.50	K	NIST
Vc	0.677	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
Cp,gas	[408.44; 491.00]	J/mol×K	[509.50; 677.72]
Cp,gas	408.44	J/mol×K	509.50	Joback Calculated Property
Cp,gas	423.66	J/mol×K	537.54	Joback Calculated Property
Cp,gas	438.29	J/mol×K	565.57	Joback Calculated Property
Cp,gas	452.33	J/mol×K	593.61	Joback Calculated Property
Cp,gas	465.79	J/mol×K	621.65	Joback Calculated Property
Cp,gas	478.67	J/mol×K	649.69	Joback Calculated Property
Cp,gas	491.00	J/mol×K	677.72	Joback Calculated Property
η	[0.0001909; 0.0055647]	Pa×s	[256.06; 509.50]
η	0.0055647	Pa×s	256.06	Joback Calculated Property
η	0.0021307	Pa×s	298.30	Joback Calculated Property
η	0.0010352	Pa×s	340.54	Joback Calculated Property
η	0.0005899	Pa×s	382.78	Joback Calculated Property
η	0.0003758	Pa×s	425.02	Joback Calculated Property
η	0.0002598	Pa×s	467.26	Joback Calculated Property
η	0.0001909	Pa×s	509.50	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[376.32; 522.03]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.55310e+01
Coefficient B			-4.51825e+03
Coefficient C			-7.99140e+01
Temperature range, min.			376.32
Temperature range, max.			522.03
Pvap	1.33	kPa	376.32	Calculated Property
Pvap	2.94	kPa	392.51	Calculated Property
Pvap	5.98	kPa	408.70	Calculated Property
Pvap	11.40	kPa	424.89	Calculated Property
Pvap	20.51	kPa	441.08	Calculated Property
Pvap	35.08	kPa	457.27	Calculated Property
Pvap	57.41	kPa	473.46	Calculated Property
Pvap	90.36	kPa	489.65	Calculated Property
Pvap	137.41	kPa	505.84	Calculated Property
Pvap	202.64	kPa	522.03	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, pentyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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