Chemical Properties of Butanoic acid, 2-methyl-, ethyl ester (CAS 7452-79-1)

InChI

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

InChI Key

HCRBXQFHJMCTLF-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCOC(=O)C(C)CC

Molecular Weight¹

130.18

CAS

7452-79-1

Other Names

• 2-Methylbutanoic acid ethyl ester
• Butyric acid, 2-methyl-, ethyl ester
• Ethyl «alpha»-methylbutyrate
• NSC 1103
• ethyl 2-methylbutanoate
• ethyl 2-methylbutyrate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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).
• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boil(P) : Boiling point at given pressure (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	0.4308		Relay (1.0) Calculated Property
ΔcH°liquid	[-4195.00; -4188.60]	kJ/mol
ΔcH°liquid	-4195.00 ± 1.30	kJ/mol	NIST
ΔcH°liquid	-4188.60 ± 8.40	kJ/mol	NIST
ΔfG°	-304.75	kJ/mol	Joback Calculated Property
ΔfH°gas	[-522.60; -516.10]	kJ/mol
ΔfH°gas	-516.10 ± 1.40	kJ/mol	NIST
ΔfH°gas	-522.60 ± 8.80	kJ/mol	NIST
ΔfH°liquid	-560.40 ± 1.40	kJ/mol	NIST
ΔfusH°	14.73	kJ/mol	Joback Calculated Property
ΔvapH°	[44.00; 64.70]	kJ/mol
ΔvapH°	44.30 ± 0.30	kJ/mol	NIST
ΔvapH°	44.30	kJ/mol	NIST
ΔvapH°	64.70	kJ/mol	NIST
ΔvapH°	44.00 ± 1.00	kJ/mol	NIST
ΔvapH°	44.00 ± 1.00	kJ/mol	NIST
IE	9.76	eV	Relay (1.0) Calculated Property
log10WS	-1.61		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	[816.00; 895.00]
Inp	834.00		NIST
Inp	833.00		NIST
Inp	837.00		NIST
Inp	843.00		NIST
Inp	842.00		NIST
Inp	842.00		NIST
Inp	842.00		NIST
Inp	841.00		NIST
Inp	842.00		NIST
Inp	844.00		NIST
Inp	851.00		NIST
Inp	Outlier 893.00		NIST
Inp	Outlier 895.00		NIST
Inp	848.00		NIST
Inp	840.00		NIST
Inp	850.00		NIST
Inp	854.00		NIST
Inp	847.00		NIST
Inp	835.00		NIST
Inp	Outlier 895.00		NIST
Inp	849.00		NIST
Inp	850.00		NIST
Inp	850.00		NIST
Inp	842.00		NIST
Inp	847.00		NIST
Inp	846.00		NIST
Inp	851.00		NIST
Inp	841.00		NIST
Inp	846.00		NIST
Inp	850.00		NIST
Inp	829.00		NIST
Inp	848.00		NIST
Inp	Outlier 870.00		NIST
Inp	850.00		NIST
Inp	843.00		NIST
Inp	843.00		NIST
Inp	845.00		NIST
Inp	850.00		NIST
Inp	859.00		NIST
Inp	848.00		NIST
Inp	849.00		NIST
Inp	848.00		NIST
Inp	854.00		NIST
Inp	846.00		NIST
Inp	832.00		NIST
Inp	848.00		NIST
Inp	857.00		NIST
Inp	857.00		NIST
Inp	845.00		NIST
Inp	846.00		NIST
Inp	848.00		NIST
Inp	848.00		NIST
Inp	855.00		NIST
Inp	855.00		NIST
Inp	843.00		NIST
Inp	843.00		NIST
Inp	851.00		NIST
Inp	853.00		NIST
Inp	846.00		NIST
Inp	852.00		NIST
Inp	841.00		NIST
Inp	837.00		NIST
Inp	854.00		NIST
Inp	849.00		NIST
Inp	830.00		NIST
Inp	849.00		NIST
Inp	850.00		NIST
Inp	849.00		NIST
Inp	856.40		NIST
Inp	857.00		NIST
Inp	845.00		NIST
Inp	861.00		NIST
Inp	850.00		NIST
Inp	Outlier 819.00		NIST
Inp	Outlier 816.00		NIST
Inp	840.00		NIST
Inp	842.00		NIST
Inp	864.00		NIST
Inp	848.00		NIST
Inp	850.00		NIST
Inp	849.00		NIST
Inp	860.00		NIST
Inp	851.00		NIST
Inp	837.00		NIST
Inp	837.00		NIST
Inp	835.00		NIST
Inp	837.00		NIST
Inp	836.00		NIST
Inp	844.00		NIST
Inp	839.00		NIST
Inp	849.00		NIST
Inp	845.00		NIST
Inp	835.00		NIST
Inp	837.00		NIST
Inp	837.00		NIST
Inp	842.00		NIST
Inp	842.00		NIST
Inp	836.00		NIST
Inp	845.00		NIST
Inp	837.00		NIST
Inp	848.00		NIST
Inp	851.00		NIST
Inp	859.00		NIST
Inp	856.00		NIST
Inp	860.00		NIST
Inp	846.00		NIST
Inp	846.00		NIST
Inp	837.00		NIST
Inp	849.00		NIST
Inp	845.00		NIST
Inp	860.00		NIST
Inp	850.00		NIST
Inp	833.00		NIST
Inp	842.00		NIST
Inp	842.00		NIST
Inp	851.00		NIST
Inp	827.00		NIST
Inp	848.00		NIST
Inp	849.00		NIST
Inp	846.00		NIST
Inp	Outlier 820.00		NIST
Inp	857.00		NIST
Inp	851.00		NIST
Inp	837.00		NIST
Inp	848.00		NIST
Inp	852.00		NIST
Inp	827.00		NIST
Inp	839.00		NIST
Inp	846.00		NIST
Inp	849.00		NIST
Inp	843.00		NIST
Inp	845.00		NIST
Inp	835.00		NIST
Inp	835.00		NIST
Inp	840.00		NIST
Inp	846.00		NIST
Inp	845.00		NIST
Inp	838.00		NIST
Inp	846.00		NIST
Inp	857.00		NIST
Inp	853.00		NIST
Inp	853.00		NIST
Inp	860.00		NIST
Inp	848.00		NIST
Inp	842.00		NIST
Inp	835.00		NIST
Inp	836.00		NIST
Inp	845.00		NIST
Inp	851.00		NIST
Inp	849.00		NIST
Inp	849.00		NIST
Inp	852.00		NIST
Inp	854.00		NIST
Inp	856.00		NIST
Inp	857.00		NIST
Inp	837.00		NIST
Inp	848.00		NIST
Inp	846.00		NIST
Inp	860.00		NIST
Inp	851.00		NIST
Inp	Outlier 820.00		NIST
Inp	852.00		NIST
Inp	843.00		NIST
Inp	853.00		NIST
Inp	835.00		NIST
Inp	849.00		NIST
Inp	837.00		NIST
Inp	850.00		NIST
Inp	854.00		NIST
Inp	857.00		NIST
Inp	855.00		NIST
Inp	841.00		NIST
Inp	Outlier 893.00		NIST
Inp	845.00		NIST
Inp	834.00		NIST
Ip	[1015.00; 1097.00]
Ip	1049.00		NIST
Ip	1058.00		NIST
Ip	Outlier 1028.00		NIST
Ip	1063.00		NIST
Ip	1051.00		NIST
Ip	1056.00		NIST
Ip	1049.00		NIST
Ip	1061.00		NIST
Ip	1066.00		NIST
Ip	1050.00		NIST
Ip	1053.00		NIST
Ip	1063.00		NIST
Ip	1073.00		NIST
Ip	1064.00		NIST
Ip	1062.00		NIST
Ip	1040.00		NIST
Ip	1031.00		NIST
Ip	1034.00		NIST
Ip	1057.00		NIST
Ip	1055.00		NIST
Ip	1073.00		NIST
Ip	1048.00		NIST
Ip	1056.00		NIST
Ip	1073.00		NIST
Ip	1041.00		NIST
Ip	1043.00		NIST
Ip	1038.00		NIST
Ip	1063.00		NIST
Ip	1065.00		NIST
Ip	1073.00		NIST
Ip	1057.00		NIST
Ip	1052.00		NIST
Ip	1055.00		NIST
Ip	1066.00		NIST
Ip	1062.00		NIST
Ip	Outlier 1083.00		NIST
Ip	1052.00		NIST
Ip	Outlier 1022.00		NIST
Ip	1036.00		NIST
Ip	1037.00		NIST
Ip	1050.00		NIST
Ip	1069.00		NIST
Ip	1048.00		NIST
Ip	1040.00		NIST
Ip	1055.20		NIST
Ip	1055.00		NIST
Ip	1055.00		NIST
Ip	1051.00		NIST
Ip	1048.00		NIST
Ip	1069.00		NIST
Ip	1051.00		NIST
Ip	1047.00		NIST
Ip	1049.00		NIST
Ip	1043.00		NIST
Ip	1043.00		NIST
Ip	1070.00		NIST
Ip	1045.00		NIST
Ip	1051.00		NIST
Ip	1070.00		NIST
Ip	1041.00		NIST
Ip	1035.00		NIST
Ip	1052.00		NIST
Ip	1053.00		NIST
Ip	1052.00		NIST
Ip	1053.00		NIST
Ip	1042.00		NIST
Ip	1043.00		NIST
Ip	1040.00		NIST
Ip	1045.00		NIST
Ip	1053.00		NIST
Ip	1049.00		NIST
Ip	1040.00		NIST
Ip	1046.00		NIST
Ip	1053.00		NIST
Ip	Outlier 1028.00		NIST
Ip	1058.00		NIST
Ip	1055.00		NIST
Ip	1037.00		NIST
Ip	1045.00		NIST
Ip	1045.00		NIST
Ip	Outlier 1028.00		NIST
Ip	1041.00		NIST
Ip	1062.00		NIST
Ip	1060.00		NIST
Ip	1074.00		NIST
Ip	1063.00		NIST
Ip	1050.00		NIST
Ip	1055.00		NIST
Ip	1047.00		NIST
Ip	1052.00		NIST
Ip	1051.00		NIST
Ip	1042.00		NIST
Ip	1052.00		NIST
Ip	1055.00		NIST
Ip	1045.00		NIST
Ip	1056.00		NIST
Ip	1044.00		NIST
Ip	Outlier 1077.00		NIST
Ip	1036.00		NIST
Ip	1048.00		NIST
Ip	1049.00		NIST
Ip	1057.00		NIST
Ip	1061.00		NIST
Ip	1041.00		NIST
Ip	1061.00		NIST
Ip	1061.00		NIST
Ip	1041.00		NIST
Ip	1041.00		NIST
Ip	1033.00		NIST
Ip	1048.00		NIST
Ip	1066.00		NIST
Ip	1050.00		NIST
Ip	1049.00		NIST
Ip	1048.00		NIST
Ip	1051.00		NIST
Ip	1050.00		NIST
Ip	1058.00		NIST
Ip	1050.00		NIST
Ip	1058.00		NIST
Ip	1055.00		NIST
Ip	1054.00		NIST
Ip	1048.00		NIST
Ip	1062.00		NIST
Ip	1050.00		NIST
Ip	1063.00		NIST
Ip	1050.00		NIST
Ip	Outlier 1015.00		NIST
Ip	1038.00		NIST
Ip	1038.00		NIST
Ip	1067.00		NIST
Ip	1031.00		NIST
Ip	Outlier 1097.00		NIST
Ip	1047.00		NIST
Ip	1055.00		NIST
Ip	1053.00		NIST
Ip	1059.00		NIST
Ip	1040.00		NIST
Ip	1059.00		NIST
Ip	1038.00		NIST
Ip	1055.00		NIST
Ip	1059.00		NIST
Ip	1045.00		NIST
Ip	1054.00		NIST
Ip	1048.00		NIST
Ip	1041.00		NIST
Ip	1055.00		NIST
Ip	1059.00		NIST
Ip	1050.00		NIST
Ip	1049.00		NIST
Ip	1059.00		NIST
Ip	1057.00		NIST
Ip	1051.00		NIST
Ip	1041.00		NIST
Ip	1063.00		NIST
Ip	1061.00		NIST
Ip	1061.00		NIST
Ip	1061.00		NIST
Ip	1037.00		NIST
Ip	1046.00		NIST
Ip	1055.00		NIST
Ip	1045.00		NIST
Ip	1053.00		NIST
Ip	1057.00		NIST
Tboil	[405.60; 406.20]	K
Tboil	405.60	K	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil	406.20	K	NIST
Tboil	406.05 ± 0.40	K	NIST
Tboil	406.05 ± 0.40	K	NIST
Tc	585.98	K	Relay (1.0) Calculated Property
Tfus	196.30	K	Relay (1.0) Calculated Property
Vc	0.438	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	327.40	J/mol×K	298.15	NIST
η	[0.0004520; 0.0008310]	Pa×s	[293.15; 343.15]
η	0.0008310	Pa×s	293.15	Density and Viscosity of Binary Mixtures of Ethyl-2-methylbutyrate and Ethyl Hexanoate with Methanol, Ethanol, and 1-Propanol at (293.15, 303.15, and 313.15) K
η	0.0008310	Pa×s	293.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0007740	Pa×s	298.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0007230	Pa×s	303.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0007230	Pa×s	303.15	Density and Viscosity of Binary Mixtures of Ethyl-2-methylbutyrate and Ethyl Hexanoate with Methanol, Ethanol, and 1-Propanol at (293.15, 303.15, and 313.15) K
η	0.0006770	Pa×s	308.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0006350	Pa×s	313.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0006350	Pa×s	313.15	Density and Viscosity of Binary Mixtures of Ethyl-2-methylbutyrate and Ethyl Hexanoate with Methanol, Ethanol, and 1-Propanol at (293.15, 303.15, and 313.15) K
η	0.0005970	Pa×s	318.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0005630	Pa×s	323.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0005320	Pa×s	328.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0005030	Pa×s	333.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0004760	Pa×s	338.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0004520	Pa×s	343.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboil(P)	[362.10; 429.90]	K	[24.50; 190.00]
Tboil(P)	362.10	K	24.50	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	371.20	K	34.00	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	378.30	K	43.50	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	384.20	K	53.00	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	389.50	K	62.50	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	394.00	K	72.00	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	397.90	K	81.50	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	401.80	K	91.00	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	408.70	K	110.00	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	411.70	K	119.50	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	414.50	K	129.00	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	417.30	K	138.50	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	420.10	K	148.00	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	422.50	K	157.50	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	424.80	K	167.00	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	427.00	K	176.50	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	429.10	K	186.00	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
Tboil(P)	429.90	K	190.00	Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa

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

Similar Compounds

Find more compounds similar to Butanoic acid, 2-methyl-, ethyl ester.

Mixtures

• Carbon dioxide + Butanoic acid, 2-methyl-, ethyl ester
• Ethanol + Butanoic acid, 2-methyl-, ethyl ester
• 1-Propanol + Butanoic acid, 2-methyl-, ethyl ester
• Butanoic acid, 2-methyl-, ethyl ester + Methyl Alcohol

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor pressure data for ethyl-2-methylbutyrate, hexanal and (E)-2-hexenal at a pressure range of (25 to 190) kPa
• High-pressure (vapor + liquid) equilibria for binary systems containing carbon dioxide and key apple odorants, hexanal and ethyl-2-methylbutyrate
• Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
• Density and Viscosity of Binary Mixtures of Ethyl-2-methylbutyrate and Ethyl Hexanoate with Methanol, Ethanol, and 1-Propanol at (293.15, 303.15, and 313.15) K
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.