Chemical Properties of Butanoic acid, 3-methyl-, ethyl ester (CAS 108-64-5)

InChI

InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3

InChI Key

PPXUHEORWJQRHJ-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCOC(=O)CC(C)C

Molecular Weight¹

130.18

CAS

108-64-5

Other Names

• (CH3)2CHCH2C(O)OC2H5
• 3-Methylbutanoic acid ethyl ester
• 3-methyl butyric acid ethyl ester
• 3-methylbutanoic acid, ethyl ester
• Butyric acid, 3-methyl-, ethyl ester
• ETHYL ESTER ISOVALERIC ACID
• Ethyl 3-methylbutyrate
• Ethyl iso-pentanoate
• Isovaleric acid, ethyl ester
• ethyl 3-methylbutanoate
• ethyl 3-methylbutanoate (ethyl isovalerate)
• ethyl isovalerate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• γ : Surface Tension (N/m).
• 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	0.4421		Relay (1.0) Calculated Property
ΔcH°liquid	-4184.40 ± 8.40	kJ/mol	NIST
ΔfG°	-304.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-527.20 ± 8.80	kJ/mol	NIST
ΔfH°liquid	-571.30 ± 8.40	kJ/mol	NIST
ΔfusH°	14.73	kJ/mol	Joback Calculated Property
ΔvapH°	[44.00; 44.10]	kJ/mol
ΔvapH°	44.00 ± 1.00	kJ/mol	NIST
ΔvapH°	44.10	kJ/mol	NIST
ΔvapH°	44.00 ± 1.00	kJ/mol	NIST
ΔvapH°	44.10	kJ/mol	NIST
IE	9.80	eV	Relay (1.0) Calculated Property
log10WS	-1.70		Relay (1.0) Calculated Property
logPoct/wat	1.596		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2838.39	kPa	Joback Calculated Property
Inp	[824.00; 867.00]
Inp	838.40		NIST
Inp	838.00		NIST
Inp	839.00		NIST
Inp	834.00		NIST
Inp	840.00		NIST
Inp	856.00		NIST
Inp	856.00		NIST
Inp	839.00		NIST
Inp	852.00		NIST
Inp	858.00		NIST
Inp	854.00		NIST
Inp	843.00		NIST
Inp	858.00		NIST
Inp	847.00		NIST
Inp	849.00		NIST
Inp	856.00		NIST
Inp	859.00		NIST
Inp	Outlier 824.00		NIST
Inp	839.00		NIST
Inp	859.00		NIST
Inp	857.00		NIST
Inp	Outlier 824.00		NIST
Inp	854.00		NIST
Inp	843.00		NIST
Inp	832.00		NIST
Inp	853.00		NIST
Inp	832.00		NIST
Inp	848.00		NIST
Inp	855.00		NIST
Inp	846.00		NIST
Inp	849.00		NIST
Inp	854.00		NIST
Inp	844.00		NIST
Inp	859.00		NIST
Inp	856.00		NIST
Inp	858.00		NIST
Inp	852.00		NIST
Inp	852.00		NIST
Inp	854.00		NIST
Inp	852.00		NIST
Inp	859.30		NIST
Inp	867.00		NIST
Inp	851.00		NIST
Inp	853.00		NIST
Inp	853.00		NIST
Inp	864.00		NIST
Inp	855.00		NIST
Inp	864.00		NIST
Inp	852.00		NIST
Inp	851.00		NIST
Inp	840.00		NIST
Inp	840.00		NIST
Inp	844.00		NIST
Inp	845.00		NIST
Inp	838.00		NIST
Inp	839.00		NIST
Inp	828.00		NIST
Inp	852.00		NIST
Inp	855.00		NIST
Inp	828.00		NIST
Inp	856.00		NIST
Inp	828.00		NIST
Inp	831.00		NIST
Inp	847.00		NIST
Inp	849.00		NIST
Inp	855.00		NIST
Inp	851.00		NIST
Inp	852.00		NIST
Inp	829.00		NIST
Inp	829.00		NIST
Inp	839.00		NIST
Inp	844.00		NIST
Inp	828.00		NIST
Inp	828.00		NIST
Inp	845.00		NIST
Inp	856.00		NIST
Inp	856.00		NIST
Inp	840.00		NIST
Inp	854.00		NIST
Inp	851.00		NIST
Inp	849.00		NIST
Inp	854.00		NIST
Inp	856.00		NIST
Inp	856.00		NIST
Inp	856.00		NIST
Inp	838.00		NIST
Inp	836.00		NIST
Inp	855.00		NIST
Inp	853.00		NIST
Inp	853.00		NIST
Inp	852.00		NIST
Inp	864.00		NIST
Inp	860.00		NIST
Inp	854.00		NIST
Inp	848.00		NIST
Inp	828.00		NIST
Inp	851.00		NIST
Inp	844.00		NIST
Inp	856.00		NIST
Inp	836.00		NIST
Inp	864.00		NIST
Inp	852.00		NIST
Inp	867.00		NIST
Inp	855.00		NIST
Inp	840.00		NIST
Ip	[1041.00; 1114.00]
Ip	1067.00		NIST
Ip	1075.00		NIST
Ip	1078.00		NIST
Ip	1079.00		NIST
Ip	1064.00		NIST
Ip	1070.00		NIST
Ip	1056.00		NIST
Ip	1064.00		NIST
Ip	1072.00		NIST
Ip	1071.00		NIST
Ip	1082.00		NIST
Ip	1076.00		NIST
Ip	1100.00		NIST
Ip	1080.00		NIST
Ip	1096.00		NIST
Ip	1053.00		NIST
Ip	1049.00		NIST
Ip	1055.00		NIST
Ip	1065.00		NIST
Ip	1046.00		NIST
Ip	1077.00		NIST
Ip	1067.00		NIST
Ip	1061.00		NIST
Ip	1059.00		NIST
Ip	1054.00		NIST
Ip	1072.00		NIST
Ip	1072.00		NIST
Ip	1064.00		NIST
Ip	1073.00		NIST
Ip	1068.00		NIST
Ip	1073.00		NIST
Ip	1083.00		NIST
Ip	1084.00		NIST
Ip	1058.00		NIST
Ip	1051.00		NIST
Ip	1065.00		NIST
Ip	1062.00		NIST
Ip	1059.00		NIST
Ip	1060.00		NIST
Ip	1057.00		NIST
Ip	1066.00		NIST
Ip	1072.00		NIST
Ip	1062.00		NIST
Ip	1067.00		NIST
Ip	1044.00		NIST
Ip	1076.00		NIST
Ip	1065.00		NIST
Ip	1054.00		NIST
Ip	1074.00		NIST
Ip	1060.00		NIST
Ip	1060.00		NIST
Ip	1066.00		NIST
Ip	1084.00		NIST
Ip	1045.00		NIST
Ip	1042.00		NIST
Ip	1055.00		NIST
Ip	1082.00		NIST
Ip	1053.00		NIST
Ip	1078.00		NIST
Ip	1069.00		NIST
Ip	1070.00		NIST
Ip	1075.00		NIST
Ip	1060.00		NIST
Ip	1070.00		NIST
Ip	1060.00		NIST
Ip	1088.00		NIST
Ip	1070.00		NIST
Ip	1075.00		NIST
Ip	1075.00		NIST
Ip	1075.00		NIST
Ip	1075.00		NIST
Ip	1074.00		NIST
Ip	1060.00		NIST
Ip	1065.00		NIST
Ip	1067.00		NIST
Ip	1075.00		NIST
Ip	1072.00		NIST
Ip	1088.00		NIST
Ip	1067.00		NIST
Ip	Outlier 1114.00		NIST
Ip	1068.00		NIST
Ip	Outlier 1114.00		NIST
Ip	1068.00		NIST
Ip	1053.00		NIST
Ip	1047.00		NIST
Ip	Outlier 1112.00		NIST
Ip	Outlier 1114.00		NIST
Ip	Outlier 1114.00		NIST
Ip	1066.00		NIST
Ip	1061.00		NIST
Ip	1078.00		NIST
Ip	1060.00		NIST
Ip	1055.00		NIST
Ip	Outlier 1114.00		NIST
Ip	Outlier 1114.00		NIST
Ip	1041.00		NIST
Ip	1041.00		NIST
Ip	1072.00		NIST
Ip	1069.00		NIST
Ip	1060.00		NIST
Ip	1073.00		NIST
Ip	1069.00		NIST
Ip	1088.00		NIST
Ip	1059.00		NIST
Ip	1068.00		NIST
Ip	1069.00		NIST
Ip	1071.00		NIST
Ip	1068.00		NIST
Ip	1065.00		NIST
Ip	1057.00		NIST
Ip	1057.00		NIST
Ip	1064.00		NIST
Ip	1066.00		NIST
Ip	1076.00		NIST
Ip	1060.00		NIST
Ip	1055.00		NIST
Ip	1070.00		NIST
Ip	1088.00		NIST
Ip	1075.00		NIST
Ip	1068.00		NIST
Ip	Outlier 1112.00		NIST
Ip	1078.00		NIST
Ip	1041.00		NIST
Ip	1073.00		NIST
Ip	1069.00		NIST
Ip	1057.00		NIST
Tboil	[405.20; 408.55]	K
Tboil	Outlier 405.20	K	NIST
Tboil	407.90	K	NIST
Tboil	408.55 ± 0.40	K	NIST
Tboil	407.90 ± 0.50	K	NIST
Tboil	407.90 ± 0.50	K	NIST
Tboil	408.55 ± 0.40	K	NIST
Tc	[582.40; 588.02]	K
Tc	582.40 ± 0.60	K	NIST
Tc	588.02 ± 6.00	K	NIST
Tfus	188.30	K	Relay (1.0) Calculated Property
Vc	0.441	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
η	[0.0004310; 0.0008530]	Pa×s	[288.15; 343.15]
η	0.0008530	Pa×s	288.15	Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
η	0.0008050	Pa×s	293.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0007520	Pa×s	298.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0007390	Pa×s	298.15	Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
η	0.0007030	Pa×s	303.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0006590	Pa×s	308.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0006420	Pa×s	308.15	Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
η	0.0006200	Pa×s	313.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0005810	Pa×s	318.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0005660	Pa×s	318.15	Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
η	0.0005440	Pa×s	323.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0005160	Pa×s	328.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0004850	Pa×s	333.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0004570	Pa×s	338.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0004310	Pa×s	343.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
ΔvapH	[42.80; 44.50]	kJ/mol	[337.00; 359.50]
ΔvapH	44.50	kJ/mol	337.00	NIST
ΔvapH	42.80	kJ/mol	359.50	NIST
ρl	859.78	kg/m3	298.15	Refractive Indices and Surface Tensions of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at (288.15, 298.15, 308.15, and 318.15) K
γ	[0.02; 0.02]	N/m	[288.15; 358.15]
γ	0.02	N/m	288.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.02	N/m	298.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.02	N/m	308.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.02	N/m	318.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.02	N/m	328.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.02	N/m	338.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.02	N/m	348.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.02	N/m	358.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[170.00; 389.11]	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			2.02520e+01
Coefficient B			6.19960e-01
Coefficient C			-2.65600e-04
Coefficient D			1.45000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	170.00	J/mol×K	273.00	Calculated Property
Cp,gas	206.98	J/mol×K	353.78	Calculated Property
Cp,gas	240.69	J/mol×K	434.56	Calculated Property
Cp,gas	271.19	J/mol×K	515.33	Calculated Property
Cp,gas	298.51	J/mol×K	596.11	Calculated Property
Cp,gas	322.70	J/mol×K	676.89	Calculated Property
Cp,gas	343.81	J/mol×K	757.67	Calculated Property
Cp,gas	361.89	J/mol×K	838.44	Calculated Property
Cp,gas	376.97	J/mol×K	919.22	Calculated Property
Cp,gas	389.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.40e-06; 2994.95]	kPa	[173.85; 587.95]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			6.26655e+01
Coefficient B			-7.05868e+03
Coefficient C			-6.91517e+00
Coefficient D			4.16650e-06
Coefficient E			0.00000e+00
Temperature range, min.			173.85
Temperature range, max.			587.95
Pvap	1.40e-06	kPa	173.85	Calculated Property
Pvap	1.46e-03	kPa	219.86	Calculated Property
Pvap	0.11	kPa	265.87	Calculated Property
Pvap	2.07	kPa	311.88	Calculated Property
Pvap	16.67	kPa	357.89	Calculated Property
Pvap	79.04	kPa	403.91	Calculated Property
Pvap	263.71	kPa	449.92	Calculated Property
Pvap	691.22	kPa	495.93	Calculated Property
Pvap	1528.90	kPa	541.94	Calculated Property
Pvap	2994.95	kPa	587.95	Calculated Property
Pvap	[0.13; 100.86]	kPa	[267.10; 407.50]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53344e+01
Coefficient B			-3.94187e+03
Coefficient C			-3.98090e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			267.10
Temperature range, max.			407.50
Pvap	0.13	kPa	267.10	Calculated Property
Pvap	0.41	kPa	282.70	Calculated Property
Pvap	1.09	kPa	298.30	Calculated Property
Pvap	2.59	kPa	313.90	Calculated Property
Pvap	5.62	kPa	329.50	Calculated Property
Pvap	11.27	kPa	345.10	Calculated Property
Pvap	21.12	kPa	360.70	Calculated Property
Pvap	37.33	kPa	376.30	Calculated Property
Pvap	62.73	kPa	391.90	Calculated Property
Pvap	100.86	kPa	407.50	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-methyl-, ethyl ester.

Mixtures

• Butanoic acid, 3-methyl-, ethyl ester + Ethanol

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
• Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
• Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
• Refractive Indices and Surface Tensions of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at (288.15, 298.15, 308.15, and 318.15) K
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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