Chemical Properties of Butanoic acid, undecyl ester (CAS 5461-02-9)

InChI

InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-14-17-15(16)13-4-2/h3-14H2,1-2H3

InChI Key

DPMDQRRFSVRUMR-UHFFFAOYSA-N

Formula

C15H30O2

SMILES

CCCCCCCCCCCOC(=O)CCC

Molecular Weight¹

242.40

CAS

5461-02-9

Other Names

• undecyl butanoate
• undecyl butyrate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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.
• 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.

Physical Properties

Property	Value	Unit	Source
ω	0.7994		Relay (1.0) Calculated Property
ΔfH°gas	-669.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.97	kJ/mol	Joback Calculated Property
ΔvapH°	79.75	kJ/mol	Relay (1.0) Calculated Property
IE	9.54	eV	Relay (1.0) Calculated Property
log10WS	-5.15		Relay (1.0) Calculated Property
logPoct/wat	4.861		Crippen Calculated Property
McVol	229.650	ml/mol	McGowan Calculated Property
Pc	1420.78	kPa	Joback Calculated Property
Inp	[1660.00; 1666.00]
Inp	1665.00		NIST
Inp	1664.00		NIST
Inp	1666.00		NIST
Inp	1666.00		NIST
Inp	1660.00		NIST
Tboil	546.19	K	Relay (1.0) Calculated Property
Tc	730.07	K	Relay (1.0) Calculated Property
Tfus	252.38	K	Relay (1.0) Calculated Property
Vc	0.902	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[340.03; 801.30]	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			1.46620e+01
Coefficient B			1.37404e+00
Coefficient C			-6.97600e-04
Coefficient D			1.10200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	340.03	J/mol×K	273.00	Calculated Property
Cp,gas	418.34	J/mol×K	353.78	Calculated Property
Cp,gas	489.07	J/mol×K	434.56	Calculated Property
Cp,gas	552.57	J/mol×K	515.33	Calculated Property
Cp,gas	609.19	J/mol×K	596.11	Calculated Property
Cp,gas	659.29	J/mol×K	676.89	Calculated Property
Cp,gas	703.19	J/mol×K	757.67	Calculated Property
Cp,gas	741.27	J/mol×K	838.44	Calculated Property
Cp,gas	773.85	J/mol×K	919.22	Calculated Property
Cp,gas	801.30	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0041353; 0.0001909]	Pa×s	[301.14; 536.20]	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			-1.25034e+01
Coefficient B			2.11256e+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.			301.14
Temperature range, max.			536.20
η	0.0041353	Pa×s	301.14	Calculated Property
η	0.0023624	Pa×s	327.26	Calculated Property
η	0.0014661	Pa×s	353.38	Calculated Property
η	0.0009716	Pa×s	379.49	Calculated Property
η	0.0006789	Pa×s	405.61	Calculated Property
η	0.0004954	Pa×s	431.73	Calculated Property
η	0.0003747	Pa×s	457.85	Calculated Property
η	0.0002921	Pa×s	483.96	Calculated Property
η	0.0002336	Pa×s	510.08	Calculated Property
η	0.0001909	Pa×s	536.20	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[438.12; 586.07]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.67573e+01
Coefficient B			-5.55157e+03
Coefficient C			-1.01042e+02
Temperature range, min.			438.12
Temperature range, max.			586.07
Pvap	1.33	kPa	438.12	Calculated Property
Pvap	2.87	kPa	454.56	Calculated Property
Pvap	5.76	kPa	471.00	Calculated Property
Pvap	10.91	kPa	487.44	Calculated Property
Pvap	19.61	kPa	503.88	Calculated Property
Pvap	33.66	kPa	520.31	Calculated Property
Pvap	55.47	kPa	536.75	Calculated Property
Pvap	88.16	kPa	553.19	Calculated Property
Pvap	135.62	kPa	569.63	Calculated Property
Pvap	202.63	kPa	586.07	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, undecyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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