Chemical Properties of Isobutyl 10-undecenoate (CAS 5421-27-2)

InChI

InChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-15(16)17-13-14(2)3/h4,14H,1,5-13H2,2-3H3

InChI Key

YXJSBTYPYXKWDB-UHFFFAOYSA-N

Formula

C15H28O2

SMILES

C=CCCCCCCCCC(=O)OCC(C)C

Molecular Weight¹

240.38

CAS

5421-27-2

Other Names

• isobutyl undec-10-enoate

• 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).
• I_np : Non-polar retention indices.
• I_p : 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	0.7291		Relay (1.0) Calculated Property
ΔfH°gas	-583.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.17	kJ/mol	Joback Calculated Property
ΔvapH°	73.48	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-4.72		Relay (1.0) Calculated Property
logPoct/wat	4.492		Crippen Calculated Property
McVol	225.350	ml/mol	McGowan Calculated Property
Pc	1475.88	kPa	Joback Calculated Property
Inp	[1617.00; 1617.00]
Inp	1617.00		NIST
Inp	1617.00		NIST
Ip	[1900.00; 1900.00]
Ip	1900.00		NIST
Ip	1900.00		NIST
Tboil	553.72	K	Relay (1.0) Calculated Property
Tc	723.51	K	Relay (1.0) Calculated Property
Tfus	248.37	K	Relay (1.0) Calculated Property
Vc	0.844	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	[329.90; 773.33]	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			9.98900e+00
Coefficient B			1.35994e+00
Coefficient C			-7.23700e-04
Coefficient D			1.27100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	329.90	J/mol×K	273.00	Calculated Property
Cp,gas	406.16	J/mol×K	353.78	Calculated Property
Cp,gas	474.73	J/mol×K	434.56	Calculated Property
Cp,gas	536.01	J/mol×K	515.33	Calculated Property
Cp,gas	590.42	J/mol×K	596.11	Calculated Property
Cp,gas	638.35	J/mol×K	676.89	Calculated Property
Cp,gas	680.21	J/mol×K	757.67	Calculated Property
Cp,gas	716.38	J/mol×K	838.44	Calculated Property
Cp,gas	747.29	J/mol×K	919.22	Calculated Property
Cp,gas	773.33	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0056492; 0.0001795]	Pa×s	[284.38; 536.98]	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			-1.25087e+01
Coefficient B			2.08522e+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.			284.38
Temperature range, max.			536.98
η	0.0056492	Pa×s	284.38	Calculated Property
η	0.0029237	Pa×s	312.45	Calculated Property
η	0.0016867	Pa×s	340.51	Calculated Property
η	0.0010581	Pa×s	368.58	Calculated Property
η	0.0007090	Pa×s	396.64	Calculated Property
η	0.0005009	Pa×s	424.71	Calculated Property
η	0.0003695	Pa×s	452.78	Calculated Property
η	0.0002824	Pa×s	480.84	Calculated Property
η	0.0002223	Pa×s	508.91	Calculated Property
η	0.0001795	Pa×s	536.98	Calculated Property

Similar Compounds

Find more compounds similar to Isobutyl 10-undecenoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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