Chemical Properties of Isoamyl laurate (CAS 6309-51-9)

InChI

InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3

InChI Key

FVKRIDSRWFEQME-UHFFFAOYSA-N

Formula

C17H34O2

SMILES

CCCCCCCCCCCC(=O)OCCC(C)C

Molecular Weight¹

270.45

CAS

6309-51-9

Other Names

• 3-Methylbutyl dodecanoate
• Dodecanoic acid, 3-methylbutyl ester
• Isoamyl dodecanoate
• Isopentyl laurate
• Lauric acid, isopentyl ester
• iso-Amyl n-dodecanoate
• isopentyl dodecanoate

• 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_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 : 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	0.8326		Relay (1.0) Calculated Property
ΔfG°	-220.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-719.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.63	kJ/mol	Joback Calculated Property
ΔvapH°	82.99	kJ/mol	Relay (1.0) Calculated Property
IE	9.61	eV	Relay (1.0) Calculated Property
log10WS	-5.73		Relay (1.0) Calculated Property
logPoct/wat	5.497		Crippen Calculated Property
McVol	257.830	ml/mol	McGowan Calculated Property
Pc	1242.46	kPa	Joback Calculated Property
Inp	[1829.00; 1870.00]
Inp	Outlier 1870.00		NIST
Inp	1844.60		NIST
Inp	1847.00		NIST
Inp	1847.00		NIST
Inp	1847.00		NIST
Inp	1851.00		NIST
Inp	1844.00		NIST
Inp	1829.00		NIST
Inp	1844.00		NIST
Inp	1844.00		NIST
Inp	1844.60		NIST
I	[2048.00; 2110.00]
I	2056.00		NIST
I	2064.00		NIST
I	2059.00		NIST
I	2066.00		NIST
I	Outlier 2110.00		NIST
I	2071.00		NIST
I	2059.00		NIST
I	2048.00		NIST
I	2066.00		NIST
I	2071.00		NIST
I	2056.00		NIST
Tboil	567.72	K	Relay (1.0) Calculated Property
Tc	743.68	K	Relay (1.0) Calculated Property
Tfus	251.63	K	Relay (1.0) Calculated Property
Ttriple	258.00	K	Influence of Additives (Isoamyl Laurate or Isoamyl Nonanoate) in the Solid-Liquid Equilibrium of Fatty Acid Ethyl Esters
Vc	0.998	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[382.14; 905.02]	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			1.11620e+01
Coefficient B			1.56996e+00
Coefficient C			-8.09600e-04
Coefficient D			1.33500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	382.14	J/mol×K	273.00	Calculated Property
Cp,gas	471.16	J/mol×K	353.78	Calculated Property
Cp,gas	551.47	J/mol×K	434.56	Calculated Property
Cp,gas	623.48	J/mol×K	515.33	Calculated Property
Cp,gas	687.62	J/mol×K	596.11	Calculated Property
Cp,gas	744.31	J/mol×K	676.89	Calculated Property
Cp,gas	793.98	J/mol×K	757.67	Calculated Property
Cp,gas	837.03	J/mol×K	838.44	Calculated Property
Cp,gas	873.91	J/mol×K	919.22	Calculated Property
Cp,gas	905.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0047508; 0.0001480]	Pa×s	[308.68; 569.37]	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			-1.29259e+01
Coefficient B			2.33870e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			308.68
Temperature range, max.			569.37
η	0.0047508	Pa×s	308.68	Calculated Property
η	0.0024803	Pa×s	337.65	Calculated Property
η	0.0014349	Pa×s	366.61	Calculated Property
η	0.0008994	Pa×s	395.58	Calculated Property
η	0.0006009	Pa×s	424.54	Calculated Property
η	0.0004227	Pa×s	453.51	Calculated Property
η	0.0003101	Pa×s	482.47	Calculated Property
η	0.0002357	Pa×s	511.44	Calculated Property
η	0.0001844	Pa×s	540.40	Calculated Property
η	0.0001480	Pa×s	569.37	Calculated Property

Similar Compounds

Find more compounds similar to Isoamyl laurate.

Mixtures

• Isoamyl laurate + Dodecanoic acid, ethyl ester
• Isoamyl laurate + Tetradecanoic acid, ethyl ester
• Isoamyl laurate + Hexadecanoic acid, ethyl ester
• Isoamyl laurate + Octadecanoic acid, ethyl ester
• Isoamyl laurate + Ethyl Oleate

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Influence of Additives (Isoamyl Laurate or Isoamyl Nonanoate) in the Solid-Liquid Equilibrium of Fatty Acid Ethyl Esters
• Joback Method
• McGowan Method
• NIST Webbook

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