Chemical Properties of Butanoic acid, 3-methylbutyl ester (CAS 106-27-4)

InChI

InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3

InChI Key

PQLMXFQTAMDXIZ-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCC(=O)OCCC(C)C

Molecular Weight¹

158.24

CAS

106-27-4

Other Names

• 3-Methyl-1-butyl butanoate
• 3-Methylbutyl butyrate
• 3-Methylbutyl n-butyrate
• 3-methylbutyl butanoate
• Butyric acid, isopentyl ester
• Isoamyl butanoate
• Isoamyl butylate
• Isoamyl-n-butyrate
• Isopentyl alcohol, butyrate
• Isopentyl-n-butyrate
• UN 2620
• isoamyl butyrate
• isopentyl butanoate
• isopentyl butyrate

• 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_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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : 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	0.5398		Relay (1.0) Calculated Property
ΔcH°liquid	-5491.10	kJ/mol	NIST
ΔfH°gas	-557.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.91	kJ/mol	Joback Calculated Property
ΔvapH°	51.71	kJ/mol	Relay (1.0) Calculated Property
IE	9.79	eV	Relay (1.0) Calculated Property
log10WS	-2.52		Relay (1.0) Calculated Property
logPoct/wat	2.376		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2336.03	kPa	Joback Calculated Property
Inp	[1002.00; 1086.00]
Inp	1039.40		NIST
Inp	1039.00		NIST
Inp	Outlier 1006.00		NIST
Inp	1016.00		NIST
Inp	1029.00		NIST
Inp	1039.00		NIST
Inp	1046.00		NIST
Inp	1039.00		NIST
Inp	Outlier 1002.00		NIST
Inp	Outlier 1007.00		NIST
Inp	1039.00		NIST
Inp	Outlier 1002.00		NIST
Inp	1041.00		NIST
Inp	1044.00		NIST
Inp	1045.00		NIST
Inp	1020.00		NIST
Inp	1029.00		NIST
Inp	1054.00		NIST
Inp	1064.00		NIST
Inp	1060.00		NIST
Inp	1068.00		NIST
Inp	Outlier 1086.00		NIST
Inp	1041.00		NIST
Inp	1041.00		NIST
Inp	1056.00		NIST
Inp	1061.00		NIST
Inp	1061.00		NIST
Inp	1056.00		NIST
Inp	1060.00		NIST
Inp	1068.00		NIST
Inp	1058.00		NIST
Inp	1058.00		NIST
Inp	1042.00		NIST
Inp	1056.00		NIST
Inp	1056.00		NIST
Inp	1060.00		NIST
Inp	1068.00		NIST
Inp	1056.00		NIST
Inp	1039.00		NIST
Inp	1062.00		NIST
Inp	1060.00		NIST
Inp	Outlier 1008.00		NIST
Inp	1060.00		NIST
Inp	1013.00		NIST
Inp	1042.00		NIST
Inp	1038.00		NIST
Inp	1039.00		NIST
Inp	1042.00		NIST
Inp	1040.00		NIST
Inp	1054.00		NIST
Inp	1060.00		NIST
Inp	1056.00		NIST
Inp	1056.00		NIST
Inp	1029.00		NIST
Inp	1058.00		NIST
Inp	1060.00		NIST
Inp	1059.00		NIST
Inp	1042.00		NIST
Inp	1055.50		NIST
Inp	1060.00		NIST
Inp	1054.00		NIST
Inp	1041.00		NIST
Inp	1068.00		NIST
Inp	1056.00		NIST
Inp	1062.00		NIST
Inp	1042.00		NIST
Inp	1058.00		NIST
Inp	1060.00		NIST
Inp	1039.40		NIST
Inp	1039.00		NIST
Inp	1045.00		NIST
I	[1236.00; 1289.00]
I	1259.00		NIST
I	Outlier 1236.00		NIST
I	Outlier 1289.00		NIST
I	1259.00		NIST
I	1254.00		NIST
I	1255.00		NIST
I	1255.00		NIST
I	1270.00		NIST
I	1267.00		NIST
I	1266.00		NIST
I	1256.00		NIST
I	1257.00		NIST
I	1266.00		NIST
I	1283.00		NIST
I	1255.00		NIST
I	1255.00		NIST
I	1266.00		NIST
I	1262.00		NIST
I	1263.00		NIST
I	Outlier 1287.00		NIST
I	1258.00		NIST
I	1259.00		NIST
I	1259.00		NIST
I	1250.00		NIST
Tboil	[442.55; 454.20]	K
Tboil	452.20	K	NIST
Tboil	454.20 ± 0.30	K	NIST
Tboil	454.20 ± 0.25	K	NIST
Tboil	451.70 ± 0.50	K	NIST
Tboil	451.70 ± 0.50	K	NIST
Tboil	451.80 ± 0.50	K	NIST
Tboil	Outlier 442.55 ± 1.00	K	NIST
Tc	618.83 ± 6.00	K	NIST
Tfus	180.95	K	Relay (1.0) Calculated Property
Vc	0.551	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	[317.13; 392.55]	J/mol×K	[463.30; 637.50]
Cp,gas	317.13	J/mol×K	463.30	Joback Calculated Property
Cp,gas	331.02	J/mol×K	492.33	Joback Calculated Property
Cp,gas	344.38	J/mol×K	521.37	Joback Calculated Property
Cp,gas	357.20	J/mol×K	550.40	Joback Calculated Property
Cp,gas	369.50	J/mol×K	579.43	Joback Calculated Property
Cp,gas	381.28	J/mol×K	608.47	Joback Calculated Property
Cp,gas	392.55	J/mol×K	637.50	Joback Calculated Property
η	[0.0005450; 0.0013170]	Pa×s	[288.15; 343.15]
η	0.0013170	Pa×s	288.15	Densities and Viscosities of Binary Mixtures of Isoamyl Acetate, Ethyl Caproate, Ethyl Benzoate, Isoamyl Butyrate, Ethyl Phenylacetate, and Ethyl Caprylate with Ethanol at T = (288.15, 298.15, 308.15, and 318.15) K
η	0.0010440	Pa×s	293.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0009670	Pa×s	298.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0011110	Pa×s	298.15	Densities and Viscosities of Binary Mixtures of Isoamyl Acetate, Ethyl Caproate, Ethyl Benzoate, Isoamyl Butyrate, Ethyl Phenylacetate, and Ethyl Caprylate with Ethanol at T = (288.15, 298.15, 308.15, and 318.15) K
η	0.0008970	Pa×s	303.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0008360	Pa×s	308.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0009520	Pa×s	308.15	Densities and Viscosities of Binary Mixtures of Isoamyl Acetate, Ethyl Caproate, Ethyl Benzoate, Isoamyl Butyrate, Ethyl Phenylacetate, and Ethyl Caprylate with Ethanol at T = (288.15, 298.15, 308.15, and 318.15) K
η	0.0007810	Pa×s	313.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0007310	Pa×s	318.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0008270	Pa×s	318.15	Densities and Viscosities of Binary Mixtures of Isoamyl Acetate, Ethyl Caproate, Ethyl Benzoate, Isoamyl Butyrate, Ethyl Phenylacetate, and Ethyl Caprylate with Ethanol at T = (288.15, 298.15, 308.15, and 318.15) K
η	0.0006860	Pa×s	323.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0006460	Pa×s	328.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0006090	Pa×s	333.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0005750	Pa×s	338.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0005450	Pa×s	343.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
ΔvapH	47.40	kJ/mol	373.00	NIST
ρl	858.69	kg/m3	298.15	Refractive Indices and Surface Tensions of Binary Mixtures of Isoamyl Acetate, Ethyl Caproate, Ethyl Benzoate, Isoamyl Butyrate, Ethyl Phenylacetate, and Ethyl Caprylate with Ethanol at (288.15, 298.15, 308.15, and 318.15) K
γ	[0.02; 0.03]	N/m	[288.15; 358.15]
γ	0.03	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
Pvap	[1.33; 202.65]	kPa	[338.72; 478.19]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.51047e+01
Coefficient B			-4.02835e+03
Coefficient C			-6.68480e+01
Temperature range, min.			338.72
Temperature range, max.			478.19
Pvap	1.33	kPa	338.72	Calculated Property
Pvap	2.96	kPa	354.22	Calculated Property
Pvap	6.07	kPa	369.71	Calculated Property
Pvap	11.60	kPa	385.21	Calculated Property
Pvap	20.88	kPa	400.71	Calculated Property
Pvap	35.65	kPa	416.20	Calculated Property
Pvap	58.18	kPa	431.70	Calculated Property
Pvap	91.24	kPa	447.20	Calculated Property
Pvap	138.11	kPa	462.69	Calculated Property
Pvap	202.65	kPa	478.19	Calculated Property

Similar Compounds

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

Mixtures

• Ethanol + Butanoic acid, 3-methylbutyl ester

Sources

• 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 Isoamyl Acetate, Ethyl Caproate, Ethyl Benzoate, Isoamyl Butyrate, Ethyl Phenylacetate, and Ethyl Caprylate with Ethanol at T = (288.15, 298.15, 308.15, and 318.15) K
• Refractive Indices and Surface Tensions of Binary Mixtures of Isoamyl Acetate, Ethyl Caproate, Ethyl Benzoate, Isoamyl Butyrate, Ethyl Phenylacetate, and Ethyl Caprylate with Ethanol at (288.15, 298.15, 308.15, and 318.15) K
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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