Chemical Properties of Heptanoic acid, methyl ester (CAS 106-73-0)

InChI

InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3

InChI Key

XNCNNDVCAUWAIT-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCCCCCC(=O)OC

Molecular Weight¹

144.21

CAS

106-73-0

Other Names

• Methyl ester of heptanoic acid
• Methyl heptoate
• Methyl n-heptanoate
• Methyl n-heptylate
• Methyl oenanthylate
• enanthic acid, methyl ester
• methyl enanthate
• methyl heptanoate
• methyl oenanthate
• oenanthic acid, methyl ester

• 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).
• 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).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• 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.

Contents

1. Physical Properties
2. Temperature Dependent Properties
3. Datasets
4. Correlations
5. Similar Compounds
6. Mixtures
7. Sources

Physical Properties

Property	Value	Unit	Source
ω	0.5267		Relay (1.0) Calculated Property
ΔcH°liquid	-4867.40 ± 0.80	kJ/mol	NIST
ΔfG°	-293.89	kJ/mol	Joback Calculated Property
ΔfH°gas	-517.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-567.10 ± 0.92	kJ/mol	NIST
ΔfusH°	20.85	kJ/mol	Joback Calculated Property
ΔvapH°	[49.70; 53.70]	kJ/mol
ΔvapH°	53.20 ± 0.20	kJ/mol	NIST
ΔvapH°	51.80 ± 0.10	kJ/mol	NIST
ΔvapH°	53.40	kJ/mol	NIST
ΔvapH°	53.70	kJ/mol	NIST
ΔvapH°	53.50	kJ/mol	NIST
ΔvapH°	49.70 ± 0.50	kJ/mol	NIST
ΔvapH°	53.10 ± 0.40	kJ/mol	NIST
ΔvapH°	53.10 ± 0.10	kJ/mol	NIST
ΔvapH°	51.62 ± 0.48	kJ/mol	NIST
ΔvapH°	51.60 ± 0.50	kJ/mol	NIST
ΔvapH°	50.00 ± 1.00	kJ/mol	NIST
ΔvapH°	50.10	kJ/mol	NIST
IE	9.86	eV	Relay (1.0) Calculated Property
log10WS	-2.49		Relay (1.0) Calculated Property
logPoct/wat	2.130		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2548.19	kPa	Joback Calculated Property
Inp	[164.60; 1028.40]
Inp	1023.90		NIST
Inp	1023.30		NIST
Inp	1022.90		NIST
Inp	1005.00		NIST
Inp	1012.00		NIST
Inp	1002.00		NIST
Inp	1006.00		NIST
Inp	1011.00		NIST
Inp	1007.00		NIST
Inp	1026.00		NIST
Inp	1008.60		NIST
Inp	1008.10		NIST
Inp	1008.00		NIST
Inp	1027.70		NIST
Inp	1028.40		NIST
Inp	1021.00		NIST
Inp	1005.00		NIST
Inp	1004.00		NIST
Inp	1007.00		NIST
Inp	1007.00		NIST
Inp	1006.00		NIST
Inp	1026.00		NIST
Inp	1013.00		NIST
Inp	1013.00		NIST
Inp	1005.00		NIST
Inp	1009.00		NIST
Inp	1010.00		NIST
Inp	1006.00		NIST
Inp	1006.00		NIST
Inp	1006.00		NIST
Inp	1025.00		NIST
Inp	1005.00		NIST
Inp	1025.00		NIST
Inp	1021.00		NIST
Inp	1006.00		NIST
Inp	1006.00		NIST
Inp	1014.00		NIST
Inp	1005.00		NIST
Inp	1006.00		NIST
Inp	1006.00		NIST
Inp	1008.00		NIST
Inp	Outlier 164.60		NIST
Inp	1023.90		NIST
Inp	1002.00		NIST
Inp	Outlier 164.60		NIST
Inp	1006.00		NIST
Inp	1025.00		NIST
Inp	1008.00		NIST
Inp	1009.00		NIST
I	[1241.00; 1327.00]
I	Outlier 1241.00		NIST
I	Outlier 1327.00		NIST
I	1281.00		NIST
I	1291.00		NIST
I	1301.00		NIST
I	1292.00		NIST
I	1299.00		NIST
I	1291.00		NIST
I	1282.00		NIST
I	1288.00		NIST
I	1296.00		NIST
I	1284.00		NIST
I	1273.00		NIST
I	1279.00		NIST
I	1273.00		NIST
I	1279.00		NIST
I	1279.00		NIST
I	1296.00		NIST
I	1276.00		NIST
I	1273.00		NIST
I	1302.00		NIST
I	1288.00		NIST
I	1281.00		NIST
I	1291.00		NIST
I	1282.00		NIST
I	1296.00		NIST
Tboil	[445.20; 446.95]	K
Tboil	445.20	K	NIST
Tboil	446.95 ± 0.30	K	NIST
Tboil	445.30 ± 2.00	K	NIST
Tc	625.17	K	Relay (1.0) Calculated Property
Tfus	[217.40; 217.40]	K
Tfus	217.40 ± 0.05	K	NIST
Tfus	217.40 ± 0.50	K	NIST
Vc	0.505	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[285.10; 316.90]	J/mol×K	[298.15; 373.15]
Cp,liquid	285.10	J/mol×K	298.15	NIST
Cp,liquid	289.20	J/mol×K	303.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	292.50	J/mol×K	313.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	296.20	J/mol×K	323.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	300.10	J/mol×K	333.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	304.30	J/mol×K	343.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	308.60	J/mol×K	353.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	312.80	J/mol×K	363.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	316.90	J/mol×K	373.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
η	[0.0008230; 0.0013200]	Pa×s	[283.15; 313.15]
η	0.0013200	Pa×s	283.15	A Study on Properties Derived from Densities and Viscosities for the Ternary Systems (Methyl Pentanoate or Methyl Heptanoate) + n-Octane + 1-Hexanol and their Binary Subsystems at Various Temperatures.
η	0.0011120	Pa×s	293.15	A Study on Properties Derived from Densities and Viscosities for the Ternary Systems (Methyl Pentanoate or Methyl Heptanoate) + n-Octane + 1-Hexanol and their Binary Subsystems at Various Temperatures.
η	0.0010230	Pa×s	298.15	A Study on Properties Derived from Densities and Viscosities for the Ternary Systems (Methyl Pentanoate or Methyl Heptanoate) + n-Octane + 1-Hexanol and their Binary Subsystems at Various Temperatures.
η	0.0009500	Pa×s	303.15	A Study on Properties Derived from Densities and Viscosities for the Ternary Systems (Methyl Pentanoate or Methyl Heptanoate) + n-Octane + 1-Hexanol and their Binary Subsystems at Various Temperatures.
η	0.0008230	Pa×s	313.15	A Study on Properties Derived from Densities and Viscosities for the Ternary Systems (Methyl Pentanoate or Methyl Heptanoate) + n-Octane + 1-Hexanol and their Binary Subsystems at Various Temperatures.
ΔvapH	[46.30; 50.20]	kJ/mol	[326.00; 432.50]
ΔvapH	50.20 ± 0.10	kJ/mol	326.00	NIST
ΔvapH	49.10	kJ/mol	350.00	NIST
ΔvapH	49.00	kJ/mol	367.00	NIST
ΔvapH	46.30	kJ/mol	432.50	NIST
Pvap	[0.03; 0.47]	kPa	[278.10; 313.20]
Pvap	0.03	kPa	278.10	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.05	kPa	283.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.07	kPa	286.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.08	kPa	288.30	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.09	kPa	290.30	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.12	kPa	293.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.14	kPa	296.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.16	kPa	298.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.19	kPa	300.30	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.23	kPa	303.10	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.28	kPa	306.10	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.33	kPa	308.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.38	kPa	310.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.47	kPa	313.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
n0	[1.38276; 1.41865]		[278.15; 358.15]
n0	1.41865		278.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.41643		283.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.41421		288.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.41199		293.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.40945		298.15	Isobaric Vapor-Liquid Equilibria for the Binary Systems Benzene + Methyl Ethanoate, Benzene + Butyl Ethanoate, and Benzene + Methyl Heptanoate at 101.31kPa
n0	1.40976		298.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.40945		298.15	Densities, speeds of sound, and refractive indices of the ternary mixtures (toluene + methyl acetate + butyl acetate) and (toluene + methyl acetate + methyl heptanoate) at 298.15 K
n0	1.40753		303.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.40530		308.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.40301		313.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.40070		318.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.39841		323.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.39614		328.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.39389		333.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.39167		338.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.38946		343.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.38724		348.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.38501		353.15	Thermophysical properties of fatty acid methyl and ethyl esters
n0	1.38276		358.15	Thermophysical properties of fatty acid methyl and ethyl esters
ρl	875.61	kg/m3	298.15	Densities and interfacial tensions for fatty acid methyl esters (from methyl formate to methyl heptanoate) + water demixed mixtures at atmospheric pressure conditions

Datasets

1. Viscosity, Pa*s (1)
2. Mass density, kg/m3 (1)

Viscosity, Pa*s

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Viscosity, Pa*s - Liquid
294.20	107.00	0.0011
294.13	4967.00	0.0012
293.85	9970.00	0.0012
293.58	14994.00	0.0013
292.87	19994.00	0.0014
292.56	25040.00	0.0014
292.04	30028.00	0.0015
303.15	102.00	0.0009
303.12	5011.00	0.0010
303.08	10026.00	0.0010
303.05	14993.00	0.0011
303.02	19985.00	0.0011
302.93	25017.00	0.0012
302.83	29961.00	0.0012
312.77	103.00	0.0008
312.78	5010.00	0.0009
312.65	10009.00	0.0009
312.66	15001.00	0.0010
312.62	20047.00	0.0010
312.57	25001.00	0.0010
312.49	29986.00	0.0011
322.33	96.00	0.0007
322.26	5004.00	0.0008
322.23	10018.00	0.0008
322.21	15004.00	0.0008
322.17	19955.00	0.0009
322.23	25027.00	0.0009
322.09	29925.00	0.0010
331.85	99.00	0.0006
331.78	5007.00	0.0007
331.78	9972.00	0.0007
331.74	15035.00	0.0008
331.67	19865.00	0.0008
331.68	25041.00	0.0008
331.56	30001.00	0.0009
341.67	96.00	0.0006
341.72	5062.00	0.0006
341.68	10141.00	0.0006
341.48	14961.00	0.0007
341.81	20048.00	0.0007
341.80	25032.00	0.0008
341.73	29980.00	0.0008
351.27	10077.00	0.0006
351.26	14966.00	0.0006
351.31	19977.00	0.0006
351.49	24997.00	0.0007
351.46	30010.00	0.0007
361.37	20002.00	0.0006
361.47	25022.00	0.0006
361.24	29993.00	0.0006
Reference

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
293.15	100.00	880.16
293.15	1000.00	880.29
293.15	3000.00	881.98
293.15	5000.00	883.19
293.15	10000.00	886.99
293.15	15000.00	890.49
293.15	20000.00	893.86
293.15	25000.00	897.18
293.15	30000.00	900.36
293.15	35000.00	903.34
293.15	40000.00	906.22
293.15	50000.00	912.14
293.15	60000.00	917.16
303.15	100.00	870.66
303.15	1000.00	871.46
303.15	3000.00	873.07
303.15	5000.00	874.66
303.15	10000.00	878.5
303.15	15000.00	882.18
303.15	20000.00	885.64
303.15	25000.00	889.08
303.15	30000.00	892.3
303.15	35000.00	895.46
303.15	40000.00	898.49
303.15	50000.00	904.43
303.15	60000.00	909.95
313.15	100.00	861.82
313.15	1000.00	862.16
313.15	3000.00	863.9
313.15	5000.00	865.62
313.15	10000.00	869.71
313.15	15000.00	873.55
313.15	20000.00	877.29
313.15	25000.00	880.89
313.15	30000.00	884.32
313.15	35000.00	887.66
313.15	40000.00	890.73
313.15	50000.00	896.98
313.15	60000.00	902.59
323.15	100.00	852.25
323.15	1000.00	853.12
323.15	3000.00	854.89
323.15	5000.00	856.64
323.15	10000.00	860.97
323.15	15000.00	865.07
323.15	20000.00	869.08
323.15	25000.00	872.69
323.15	30000.00	876.31
323.15	35000.00	879.74
323.15	40000.00	883.15
323.15	50000.00	889.53
323.15	60000.00	895.63
333.15	100.00	843.03
333.15	1000.00	843.81
333.15	3000.00	845.84
333.15	5000.00	847.68
333.15	10000.00	852.16
333.15	15000.00	856.43
333.15	20000.00	860.63
333.15	25000.00	864.64
333.15	30000.00	868.31
333.15	35000.00	871.91
333.15	40000.00	875.61
333.15	50000.00	882.2
333.15	60000.00	888.39
343.15	100.00	833.48
343.15	1000.00	834.64
343.15	3000.00	836.7
343.15	5000.00	838.79
343.15	10000.00	843.47
343.15	15000.00	848.02
343.15	20000.00	852.59
343.15	25000.00	856.55
343.15	30000.00	860.57
343.15	35000.00	864.43
343.15	40000.00	867.96
343.15	50000.00	875.0
343.15	60000.00	881.19
353.15	100.00	824.35
353.15	1000.00	825.27
353.15	3000.00	827.61
353.15	5000.00	829.66
353.15	10000.00	834.76
353.15	15000.00	839.63
353.15	20000.00	844.11
353.15	25000.00	848.48
353.15	30000.00	852.65
353.15	35000.00	856.65
353.15	40000.00	860.37
353.15	50000.00	867.57
353.15	60000.00	874.32
363.15	100.00	815.19
363.15	1000.00	816.36
363.15	3000.00	818.75
363.15	5000.00	821.0
363.15	10000.00	826.14
363.15	15000.00	831.57
363.15	20000.00	836.11
363.15	25000.00	840.56
363.15	30000.00	845.01
363.15	35000.00	849.23
363.15	40000.00	853.33
363.15	50000.00	860.82
363.15	60000.00	867.91
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[191.53; 440.16]	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			2.10250e+01
Coefficient B			7.09040e-01
Coefficient C			-3.16800e-04
Coefficient D			2.69000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	191.53	J/mol×K	273.00	Calculated Property
Cp,gas	233.41	J/mol×K	353.78	Calculated Property
Cp,gas	271.53	J/mol×K	434.56	Calculated Property
Cp,gas	305.97	J/mol×K	515.33	Calculated Property
Cp,gas	336.82	J/mol×K	596.11	Calculated Property
Cp,gas	364.16	J/mol×K	676.89	Calculated Property
Cp,gas	388.08	J/mol×K	757.67	Calculated Property
Cp,gas	408.66	J/mol×K	838.44	Calculated Property
Cp,gas	426.00	J/mol×K	919.22	Calculated Property
Cp,gas	440.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[334.72; 471.89]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51732e+01
Coefficient B			-4.00813e+03
Coefficient C			-6.54580e+01
Temperature range, min.			334.72
Temperature range, max.			471.89
Pvap	1.33	kPa	334.72	Calculated Property
Pvap	2.96	kPa	349.96	Calculated Property
Pvap	6.06	kPa	365.20	Calculated Property
Pvap	11.57	kPa	380.44	Calculated Property
Pvap	20.82	kPa	395.68	Calculated Property
Pvap	35.56	kPa	410.93	Calculated Property
Pvap	58.05	kPa	426.17	Calculated Property
Pvap	91.09	kPa	441.41	Calculated Property
Pvap	138.00	kPa	456.65	Calculated Property
Pvap	202.64	kPa	471.89	Calculated Property

Similar Compounds

Find more compounds similar to Heptanoic acid, methyl ester.

Mixtures

• Carbon dioxide + Heptanoic acid, methyl ester
• Heptanoic acid, methyl ester + Water
• Toluene + Heptanoic acid, methyl ester + Acetic acid, methyl ester
• Heptanoic acid, methyl ester + 1-Hexanol
• Octane + Heptanoic acid, methyl ester + 1-Hexanol
• Benzene + Heptanoic acid, methyl ester

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
• High-pressure liquid densities of fatty acid methyl esters: Measurement and prediction with the PC-SAFT equation of state
• Densities, speeds of sound, and refractive indices of the ternary mixtures (toluene + methyl acetate + butyl acetate) and (toluene + methyl acetate + methyl heptanoate) at 298.15 K
• Densities and interfacial tensions for fatty acid methyl esters (from methyl formate to methyl heptanoate) + water demixed mixtures at atmospheric pressure conditions
• Solubilities of CO2 capture absorbents methyl benzoate, ethyl hexanoate and methyl heptanoate
• Below the room temperature measurements of solubilities in ester absorbents for CO2 capture
• Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
• Thermophysical properties of fatty acid methyl and ethyl esters
• Liquid viscosities for methyl hexanoate, methyl heptanoate, methyl caprylate, and methyl nonanoate at high pressures
• A Study on Properties Derived from Densities and Viscosities for the Ternary Systems (Methyl Pentanoate or Methyl Heptanoate) + n-Octane + 1-Hexanol and their Binary Subsystems at Various Temperatures.
• Thermodynamic Properties of Mixtures Containing Ionic Liquids. 8. Activity Coefficients at Infinite Dilution of Hydrocarbons, Alcohols, Esters, and Aldehydes in 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl) Imide Using Gas-Liquid Chromatography
• Thermodynamic Properties of Mixtures Containing Ionic Liquids. 9. Activity Coefficients at Infinite Dilution of Hydrocarbons, Alcohols, Esters, and Aldehydes in Trimethyl-butylammonium Bis(trifluoromethylsulfonyl) Imide Using Gas-Liquid Chromatography and Static Method
• Experimental Study of Thermodynamic Properties of Mixtures Containing Ionic Liquid 1-Ethyl-3-methylimidazolium Ethyl Sulfate Using Gas-Liquid Chromatography and Transpiration Method
• Isobaric Vapor-Liquid Equilibria for the Binary Systems Benzene + Methyl Ethanoate, Benzene + Butyl Ethanoate, and Benzene + Methyl Heptanoate at 101.31kPa
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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