Chemical Properties of Undecanoic acid, methyl ester (CAS 1731-86-8)

InChI

InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3

InChI Key

XPQPWPZFBULGKT-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

CCCCCCCCCCC(=O)OC

Molecular Weight¹

200.32

CAS

1731-86-8

Other Names

• Methyl ester of undecanoic acid
• Methyl undecylenate
• methyl n-undecanoate
• methyl undecanoate
• n-Undecanoic 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_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	0.6808		Relay (1.0) Calculated Property
ΔcH°liquid	-7486.50 ± 1.30	kJ/mol	NIST
ΔfG°	-260.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-604.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.20	kJ/mol	Heat Capacity Measurements of 13 Methyl Esters of n-Carboxylic Acids from Methyloctanoate to Methyleicosanoate between 5 K and 350 K
ΔvapH°	[70.60; 72.40]	kJ/mol
ΔvapH°	70.80 ± 0.40	kJ/mol	NIST
ΔvapH°	70.60	kJ/mol	NIST
ΔvapH°	71.37 ± 0.30	kJ/mol	NIST
ΔvapH°	71.40 ± 0.30	kJ/mol	NIST
ΔvapH°	72.40	kJ/mol	NIST
IE	9.67	eV	Relay (1.0) Calculated Property
log10WS	-4.38		Relay (1.0) Calculated Property
logPoct/wat	3.690		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1787.88	kPa	Joback Calculated Property
Inp	[1405.00; 1432.00]
Inp	1411.00		NIST
Inp	1422.00		NIST
Inp	1407.00		NIST
Inp	1406.00		NIST
Inp	1419.00		NIST
Inp	1420.00		NIST
Inp	1427.00		NIST
Inp	1410.00		NIST
Inp	1421.50		NIST
Inp	1422.50		NIST
Inp	1410.00		NIST
Inp	1407.00		NIST
Inp	1407.00		NIST
Inp	1432.00		NIST
Inp	1427.00		NIST
Inp	1430.00		NIST
Inp	1405.00		NIST
Inp	1405.00		NIST
Inp	1429.00		NIST
Inp	1429.00		NIST
Inp	1406.00		NIST
Inp	1414.00		NIST
Inp	1408.00		NIST
Inp	1410.00		NIST
Inp	1419.00		NIST
Inp	1407.00		NIST
Inp	1405.00		NIST
I	[1665.00; 1732.00]
I	1699.00		NIST
I	1732.00		NIST
I	1672.00		NIST
I	1696.60		NIST
I	1704.60		NIST
I	1705.70		NIST
I	1728.70		NIST
I	1686.70		NIST
I	1701.80		NIST
I	1706.60		NIST
I	1711.60		NIST
I	1710.00		NIST
I	1732.00		NIST
I	1694.00		NIST
I	1703.00		NIST
I	1710.00		NIST
I	Outlier 1665.00		NIST
I	1695.00		NIST
Tboil	344.15 ± 2.00	K	NIST
Tc	694.92	K	Relay (1.0) Calculated Property
Tfus	261.80 ± 0.05	K	NIST
Ttriple	262.00	K	Heat capacities of potential organic phase change materials
Vc	0.732	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[411.40; 446.50]	J/mol×K	[303.15; 373.15]
Cp,liquid	411.40	J/mol×K	303.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	415.90	J/mol×K	313.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	420.90	J/mol×K	323.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	426.10	J/mol×K	333.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	431.40	J/mol×K	343.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	436.70	J/mol×K	353.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	441.80	J/mol×K	363.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
Cp,liquid	446.50	J/mol×K	373.15	Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
ΔvapH	[60.90; 67.00]	kJ/mol	[340.00; 433.00]
ΔvapH	67.00 ± 0.10	kJ/mol	340.00	NIST
ΔvapH	66.10	kJ/mol	350.00	NIST
ΔvapH	60.90	kJ/mol	433.00	NIST
Pvap	[3.58e-03; 0.01]	kPa	[305.25; 317.52]
Pvap	3.58e-03	kPa	305.25	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	4.50e-03	kPa	307.81	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	5.57e-03	kPa	310.15	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	6.96e-03	kPa	312.67	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	8.55e-03	kPa	315.06	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	0.01	kPa	317.52	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[276.38; 646.53]	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			1.73890e+01
Coefficient B			1.08904e+00
Coefficient C			-5.34400e-04
Coefficient D			7.45000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	276.38	J/mol×K	273.00	Calculated Property
Cp,gas	339.08	J/mol×K	353.78	Calculated Property
Cp,gas	395.84	J/mol×K	434.56	Calculated Property
Cp,gas	446.88	J/mol×K	515.33	Calculated Property
Cp,gas	492.46	J/mol×K	596.11	Calculated Property
Cp,gas	532.80	J/mol×K	676.89	Calculated Property
Cp,gas	568.14	J/mol×K	757.67	Calculated Property
Cp,gas	598.72	J/mol×K	838.44	Calculated Property
Cp,gas	624.77	J/mol×K	919.22	Calculated Property
Cp,gas	646.53	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0060560; 0.0002341]	Pa×s	[261.80; 489.67]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.20971e+01
Coefficient B			1.83008e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			261.80
Temperature range, max.			489.67
η	0.0060560	Pa×s	261.80	Calculated Property
η	0.0032695	Pa×s	287.12	Calculated Property
η	0.0019506	Pa×s	312.44	Calculated Property
η	0.0012574	Pa×s	337.76	Calculated Property
η	0.0008617	Pa×s	363.07	Calculated Property
η	0.0006204	Pa×s	388.39	Calculated Property
η	0.0004650	Pa×s	413.71	Calculated Property
η	0.0003603	Pa×s	439.03	Calculated Property
η	0.0002870	Pa×s	464.35	Calculated Property
η	0.0002341	Pa×s	489.67	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[389.72; 540.23]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.55084e+01
Coefficient B			-4.64990e+03
Coefficient C			-8.42230e+01
Temperature range, min.			389.72
Temperature range, max.			540.23
Pvap	1.33	kPa	389.72	Calculated Property
Pvap	2.94	kPa	406.44	Calculated Property
Pvap	5.99	kPa	423.17	Calculated Property
Pvap	11.41	kPa	439.89	Calculated Property
Pvap	20.53	kPa	456.61	Calculated Property
Pvap	35.11	kPa	473.34	Calculated Property
Pvap	57.44	kPa	490.06	Calculated Property
Pvap	90.40	kPa	506.78	Calculated Property
Pvap	137.44	kPa	523.51	Calculated Property
Pvap	202.63	kPa	540.23	Calculated Property

Similar Compounds

Find more compounds similar to Undecanoic acid, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Heat capacities of potential organic phase change materials
• Heat capacities and thermal diffusivities of some n-alkanoic acid methyl esters
• Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
• Heat Capacity Measurements of 13 Methyl Esters of n-Carboxylic Acids from Methyloctanoate to Methyleicosanoate between 5 K and 350 K
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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