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 undecanoate
• Methyl undecylenate
• methyl n-undecanoate
• n-Undecanoic acid methyl ester

• 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).
• 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
ΔcH°liquid	-7486.50 ± 1.30	kJ/mol	NIST
ΔfG°	-183.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-535.81	kJ/mol	Joback Calculated Property
ΔfusH°	36.20	kJ/mol	Heat Ca...
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
log10WS	-3.71		Crippen Calculated Property
logPoct/wat	3.690		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1851.52	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	1407.00		NIST
Inp	1405.00		NIST
Inp	1419.00		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	720.05	K	Joback Calculated Property
Tfus	261.80 ± 0.05	K	NIST
Ttriple	262.00	K	Heat ca...
Vc	0.732	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[464.17; 549.22]	J/mol×K	[550.25; 720.05]
T(K) Ideal gas heat capacity (J/mol×K) 460 480 500 520 540 550 600 650 700
Cp,gas	464.17	J/mol×K	550.25	Joback Calculated Property
Cp,gas	479.84	J/mol×K	578.55	Joback Calculated Property
Cp,gas	494.90	J/mol×K	606.85	Joback Calculated Property
Cp,gas	509.36	J/mol×K	635.15	Joback Calculated Property
Cp,gas	523.23	J/mol×K	663.45	Joback Calculated Property
Cp,gas	536.51	J/mol×K	691.75	Joback Calculated Property
Cp,gas	549.22	J/mol×K	720.05	Joback Calculated Property
Cp,liquid	[411.40; 446.50]	J/mol×K	[303.15; 373.15]
T(K) Liquid phase heat capacity (J/mol×K) 410 420 430 440 450 320 340 360
Cp,liquid	411.40	J/mol×K	303.15	Heat ca...
Cp,liquid	415.90	J/mol×K	313.15	Heat ca...
Cp,liquid	420.90	J/mol×K	323.15	Heat ca...
Cp,liquid	426.10	J/mol×K	333.15	Heat ca...
Cp,liquid	431.40	J/mol×K	343.15	Heat ca...
Cp,liquid	436.70	J/mol×K	353.15	Heat ca...
Cp,liquid	441.80	J/mol×K	363.15	Heat ca...
Cp,liquid	446.50	J/mol×K	373.15	Heat ca...
η	[0.0001878; 0.0030867]	Pa×s	[297.16; 550.25]
T(K) Dynamic viscosity (Pa×s) 0 5.00e-4 1.00e-3 1.50e-3 2.00e-3 2.50e-3 3.00e-3 300 400 500
η	0.0030867	Pa×s	297.16	Joback Calculated Property
η	0.0014485	Pa×s	339.34	Joback Calculated Property
η	0.0008035	Pa×s	381.52	Joback Calculated Property
η	0.0005012	Pa×s	423.70	Joback Calculated Property
η	0.0003406	Pa×s	465.89	Joback Calculated Property
η	0.0002467	Pa×s	508.07	Joback Calculated Property
η	0.0001878	Pa×s	550.25	Joback Calculated Property
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]
T(K) Vapor pressure (kPa) 4.00e-3 6.00e-3 8.00e-3 0.01 305 310 315
Pvap	3.58e-03	kPa	305.25	Fatty a...
Pvap	4.50e-03	kPa	307.81	Fatty a...
Pvap	5.57e-03	kPa	310.15	Fatty a...
Pvap	6.96e-03	kPa	312.67	Fatty a...
Pvap	8.55e-03	kPa	315.06	Fatty a...
Pvap	0.01	kPa	317.52	Fatty a...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[389.72; 540.23]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
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
T(K) Vapor pressure (kPa) 0 50 100 150 200 400 450 500
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

• 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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