Chemical Properties of Undecanoic acid, ethyl ester (CAS 627-90-7)

InChI

InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3

InChI Key

IAFQYUQIAOWKSB-UHFFFAOYSA-N

Formula

C13H26O2

SMILES

CCCCCCCCCCC(=O)OCC

Molecular Weight¹

214.34

CAS

627-90-7

Other Names

• Ethyl n-undecanoate
• Ethyl undecylate
• ethyl undecanoate
• n-Undecanoic acid ethyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas 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_fusH : Enthalpy of fusion at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced 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	0.7155		Relay (1.0) Calculated Property
ΔfG°	-251.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-634.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-705.40 ± 1.20	kJ/mol	NIST
ΔfusH°	36.10	kJ/mol	Thermal properties of Ethyl Undecanoate and Ethyl Tridecanoate by Adiabatic Calorimetry
ΔvapH°	[71.40; 72.00]	kJ/mol
ΔvapH°	72.00 ± 1.00	kJ/mol	NIST
ΔvapH°	71.40	kJ/mol	NIST
IE	9.56	eV	Relay (1.0) Calculated Property
log10WS	-4.58		Relay (1.0) Calculated Property
logPoct/wat	4.080		Crippen Calculated Property
McVol	201.470	ml/mol	McGowan Calculated Property
Pc	1651.11	kPa	Joback Calculated Property
Inp	[1475.00; 1498.00]
Inp	1476.00		NIST
Inp	1477.00		NIST
Inp	1478.00		NIST
Inp	1479.00		NIST
Inp	1493.00		NIST
Inp	1482.00		NIST
Inp	1491.00		NIST
Inp	1498.00		NIST
Inp	1483.00		NIST
Inp	1495.40		NIST
Inp	1494.00		NIST
Inp	1496.00		NIST
Inp	1477.00		NIST
Inp	1479.00		NIST
Inp	1475.00		NIST
Inp	1491.00		NIST
Inp	1496.00		NIST
Inp	1494.00		NIST
Inp	1498.00		NIST
Inp	1493.00		NIST
Inp	1479.00		NIST
Inp	1479.00		NIST
Inp	1491.00		NIST
Inp	1494.00		NIST
Inp	1495.40		NIST
Inp	1479.00		NIST
Ip	[1725.00; 1775.00]
Ip	1744.00		NIST
Ip	1763.00		NIST
Ip	1739.00		NIST
Ip	1775.00		NIST
Ip	1740.00		NIST
Ip	1757.00		NIST
Ip	1774.00		NIST
Ip	1737.00		NIST
Ip	1754.00		NIST
Ip	1732.00		NIST
Ip	1725.00		NIST
Ip	1737.00		NIST
Ip	1732.00		NIST
Ip	1739.00		NIST
Ip	1725.00		NIST
Ip	1725.00		NIST
Tboil	519.46	K	Relay (1.0) Calculated Property
Tc	703.00	K	Relay (1.0) Calculated Property
Tfus	258.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.791	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[297.60; 698.12]	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			1.64800e+01
Coefficient B			1.18404e+00
Coefficient C			-5.88800e-04
Coefficient D			8.64000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	297.60	J/mol×K	273.00	Calculated Property
Cp,gas	365.50	J/mol×K	353.78	Calculated Property
Cp,gas	426.91	J/mol×K	434.56	Calculated Property
Cp,gas	482.11	J/mol×K	515.33	Calculated Property
Cp,gas	531.37	J/mol×K	596.11	Calculated Property
Cp,gas	574.96	J/mol×K	676.89	Calculated Property
Cp,gas	613.16	J/mol×K	757.67	Calculated Property
Cp,gas	646.24	J/mol×K	838.44	Calculated Property
Cp,gas	674.47	J/mol×K	919.22	Calculated Property
Cp,gas	698.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0084429; 0.0002208]	Pa×s	[258.15; 505.02]	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			-1.22284e+01
Coefficient B			1.92424e+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.			258.15
Temperature range, max.			505.02
η	0.0084429	Pa×s	258.15	Calculated Property
η	0.0041262	Pa×s	285.58	Calculated Property
η	0.0022862	Pa×s	313.01	Calculated Property
η	0.0013931	Pa×s	340.44	Calculated Property
η	0.0009140	Pa×s	367.87	Calculated Property
η	0.0006358	Pa×s	395.30	Calculated Property
η	0.0004636	Pa×s	422.73	Calculated Property
η	0.0003513	Pa×s	450.16	Calculated Property
η	0.0002748	Pa×s	477.59	Calculated Property
η	0.0002208	Pa×s	505.02	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[410.00; 555.04]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.63515e+01
Coefficient B			-5.12005e+03
Coefficient C			-9.12700e+01
Temperature range, min.			410.00
Temperature range, max.			555.04
Pvap	1.33	kPa	410.00	Calculated Property
Pvap	2.89	kPa	426.12	Calculated Property
Pvap	5.83	kPa	442.23	Calculated Property
Pvap	11.06	kPa	458.35	Calculated Property
Pvap	19.88	kPa	474.46	Calculated Property
Pvap	34.10	kPa	490.58	Calculated Property
Pvap	56.07	kPa	506.69	Calculated Property
Pvap	88.84	kPa	522.81	Calculated Property
Pvap	136.18	kPa	538.92	Calculated Property
Pvap	202.64	kPa	555.04	Calculated Property

Similar Compounds

Find more compounds similar to Undecanoic acid, ethyl ester.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Thermal properties of Ethyl Undecanoate and Ethyl Tridecanoate by Adiabatic Calorimetry
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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