Chemical Properties of Heptadecanoic acid, isobutyl ester

InChI

InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)23-19-20(2)3/h20H,4-19H2,1-3H3

InChI Key

AHJVCLSWNOYFEP-UHFFFAOYSA-N

Formula

C21H42O2

SMILES

CCCCCCCCCCCCCCCCC(=O)OCC(C)C

Molecular Weight¹

326.56

Other Names

• Isobutyl heptadecanoate

• 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.
• 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	0.9830		Relay (1.0) Calculated Property
ΔfH°gas	-803.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.99	kJ/mol	Joback Calculated Property
ΔvapH°	100.39	kJ/mol	Relay (1.0) Calculated Property
IE	9.79	eV	Relay (1.0) Calculated Property
log10WS	-7.21		Relay (1.0) Calculated Property
logPoct/wat	7.057		Crippen Calculated Property
McVol	314.190	ml/mol	McGowan Calculated Property
Pc	963.87	kPa	Joback Calculated Property
Inp	[2229.00; 2229.00]
Inp	2229.00		NIST
Inp	2229.00		NIST
Tboil	600.95	K	Relay (1.0) Calculated Property
Tc	779.33	K	Relay (1.0) Calculated Property
Tfus	289.10	K	Relay (1.0) Calculated Property
Vc	1.232	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[959.83; 1067.48]	J/mol×K	[737.86; 909.33]
Cp,gas	959.83	J/mol×K	737.86	Joback Calculated Property
Cp,gas	980.18	J/mol×K	766.44	Joback Calculated Property
Cp,gas	999.53	J/mol×K	795.02	Joback Calculated Property
Cp,gas	1017.92	J/mol×K	823.59	Joback Calculated Property
Cp,gas	1035.35	J/mol×K	852.17	Joback Calculated Property
Cp,gas	1051.86	J/mol×K	880.75	Joback Calculated Property
Cp,gas	1067.48	J/mol×K	909.33	Joback Calculated Property
η	[0.0000526; 0.0028578]	Pa×s	[353.76; 737.86]
η	0.0028578	Pa×s	353.76	Joback Calculated Property
η	0.0008815	Pa×s	417.78	Joback Calculated Property
η	0.0003717	Pa×s	481.79	Joback Calculated Property
η	0.0001919	Pa×s	545.81	Joback Calculated Property
η	0.0001138	Pa×s	609.83	Joback Calculated Property
η	0.0000746	Pa×s	673.84	Joback Calculated Property
η	0.0000526	Pa×s	737.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to Heptadecanoic acid, isobutyl ester.

Sources

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

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