Chemical Properties of Butanoic acid, pentyl ester (CAS 540-18-1)

InChI

InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3

InChI Key

CFNJLPHOBMVMNS-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCCCOC(=O)CCC

Molecular Weight¹

158.24

CAS

540-18-1

Other Names

• 1-Pentyl butyrate
• AMYL N-BUTYRATE
• Amyl butanoate
• Butyric acid, pentyl ester
• Pentyl butyrate
• UN 2620
• amyl butyrate
• n-Amyl n-butyrate
• n-Pentyl butanoate
• n-Pentyl butyrate
• n-Pentyl n-butyrate
• n-amyl butyrate
• pentyl butanoate

• 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).
• 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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5824		Relay (1.0) Calculated Property
ΔfH°gas	-548.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.43	kJ/mol	Joback Calculated Property
ΔvapH°	53.87	kJ/mol	Relay (1.0) Calculated Property
IE	9.68	eV	Relay (1.0) Calculated Property
log10WS	-2.61		Relay (1.0) Calculated Property
logPoct/wat	2.520		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2318.07	kPa	Joback Calculated Property
Inp	[1037.00; 1098.00]
Inp	1088.00		NIST
Inp	1084.00		NIST
Inp	1083.00		NIST
Inp	1076.00		NIST
Inp	Outlier 1037.00		NIST
Inp	1052.00		NIST
Inp	1062.00		NIST
Inp	1076.00		NIST
Inp	1075.00		NIST
Inp	1082.00		NIST
Inp	1075.00		NIST
Inp	Outlier 1039.00		NIST
Inp	Outlier 1039.00		NIST
Inp	1080.00		NIST
Inp	1081.00		NIST
Inp	1079.00		NIST
Inp	1080.00		NIST
Inp	1062.00		NIST
Inp	1096.00		NIST
Inp	1098.00		NIST
Inp	1094.00		NIST
Inp	1062.00		NIST
Inp	1092.00		NIST
Inp	1095.00		NIST
Inp	1091.00		NIST
Inp	1093.00		NIST
Inp	1059.00		NIST
Inp	1055.00		NIST
Inp	1078.00		NIST
Inp	1076.00		NIST
Inp	1077.00		NIST
Inp	1044.00		NIST
Inp	1062.00		NIST
Inp	1054.00		NIST
Inp	1091.00		NIST
Inp	1078.00		NIST
Inp	1078.00		NIST
Inp	1088.00		NIST
Inp	1052.00		NIST
Inp	1075.00		NIST
I	[1304.00; 1340.00]
I	1320.00		NIST
I	1305.00		NIST
I	1326.00		NIST
I	Outlier 1340.00		NIST
I	1321.00		NIST
I	1305.00		NIST
I	1304.00		NIST
I	1305.00		NIST
I	1320.00		NIST
I	1304.00		NIST
I	1319.00		NIST
I	1305.00		NIST
I	1305.00		NIST
I	1305.00		NIST
I	1304.00		NIST
I	Outlier 1340.00		NIST
Tboil	[449.00; 459.50]	K
Tboil	451.75 ± 1.00	K	NIST
Tboil	449.00 ± 2.00	K	NIST
Tboil	459.50 ± 0.50	K	NIST
Tc	640.02	K	Relay (1.0) Calculated Property
Tfus	198.64	K	Relay (1.0) Calculated Property
Ttriple	200.48 ± 0.02	K	NIST
Vc	0.566	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	[317.02; 390.68]	J/mol×K	[463.74; 634.33]
Cp,gas	317.02	J/mol×K	463.74	Joback Calculated Property
Cp,gas	330.55	J/mol×K	492.17	Joback Calculated Property
Cp,gas	343.57	J/mol×K	520.60	Joback Calculated Property
Cp,gas	356.09	J/mol×K	549.03	Joback Calculated Property
Cp,gas	368.11	J/mol×K	577.46	Joback Calculated Property
Cp,gas	379.64	J/mol×K	605.90	Joback Calculated Property
Cp,gas	390.68	J/mol×K	634.33	Joback Calculated Property
η	[0.0002252; 0.0060445]	Pa×s	[233.52; 463.74]
η	0.0060445	Pa×s	233.52	Joback Calculated Property
η	0.0023724	Pa×s	271.89	Joback Calculated Property
η	0.0011735	Pa×s	310.26	Joback Calculated Property
η	0.0006777	Pa×s	348.63	Joback Calculated Property
η	0.0004364	Pa×s	387.00	Joback Calculated Property
η	0.0003043	Pa×s	425.37	Joback Calculated Property
η	0.0002252	Pa×s	463.74	Joback Calculated Property
ΔvapH	53.60	kJ/mol	298.15	Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[343.52; 477.51]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.56224e+01
Coefficient B			-4.21714e+03
Coefficient C			-6.85160e+01
Temperature range, min.			343.52
Temperature range, max.			477.51
Pvap	1.33	kPa	343.52	Calculated Property
Pvap	2.93	kPa	358.41	Calculated Property
Pvap	5.96	kPa	373.30	Calculated Property
Pvap	11.36	kPa	388.18	Calculated Property
Pvap	20.43	kPa	403.07	Calculated Property
Pvap	34.96	kPa	417.96	Calculated Property
Pvap	57.25	kPa	432.85	Calculated Property
Pvap	90.18	kPa	447.73	Calculated Property
Pvap	137.26	kPa	462.62	Calculated Property
Pvap	202.63	kPa	477.51	Calculated Property
Pvap	[5.94; 187.85]	kPa	[365.15; 477.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			4.34814e+01
Coefficient B			-6.74039e+03
Coefficient C			-3.98394e+00
Coefficient D			1.98902e-06
Temperature range, min.			365.15
Temperature range, max.			477.15
Pvap	5.94	kPa	365.15	Calculated Property
Pvap	9.72	kPa	377.59	Calculated Property
Pvap	15.39	kPa	390.04	Calculated Property
Pvap	23.63	kPa	402.48	Calculated Property
Pvap	35.29	kPa	414.93	Calculated Property
Pvap	51.40	kPa	427.37	Calculated Property
Pvap	73.19	kPa	439.82	Calculated Property
Pvap	102.07	kPa	452.26	Calculated Property
Pvap	139.67	kPa	464.71	Calculated Property
Pvap	187.85	kPa	477.15	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, pentyl ester.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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