Chemical Properties of Docosanoic acid, isobutyl ester

InChI

InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27)28-24-25(2)3/h25H,4-24H2,1-3H3

InChI Key

MLOOWFAQLIBHEP-UHFFFAOYSA-N

Formula

C26H52O2

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(C)C

Molecular Weight¹

396.69

Other Names

• Isobutyl behenoate

• 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	1.1584		Relay (1.0) Calculated Property
ΔfH°gas	-907.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	63.94	kJ/mol	Joback Calculated Property
ΔvapH°	121.66	kJ/mol	Relay (1.0) Calculated Property
IE	9.95	eV	Relay (1.0) Calculated Property
log10WS	-8.68		Relay (1.0) Calculated Property
logPoct/wat	9.008		Crippen Calculated Property
McVol	384.640	ml/mol	McGowan Calculated Property
Pc	730.07	kPa	Joback Calculated Property
Inp	[2724.00; 2724.00]
Inp	2724.00		NIST
Inp	2724.00		NIST
Tboil	634.21	K	Relay (1.0) Calculated Property
Tc	815.79	K	Relay (1.0) Calculated Property
Tfus	307.19	K	Relay (1.0) Calculated Property
Vc	1.511	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	[1274.95; 1392.36]	J/mol×K	[852.26; 1043.98]
Cp,gas	1274.95	J/mol×K	852.26	Joback Calculated Property
Cp,gas	1297.73	J/mol×K	884.21	Joback Calculated Property
Cp,gas	1319.17	J/mol×K	916.17	Joback Calculated Property
Cp,gas	1339.30	J/mol×K	948.12	Joback Calculated Property
Cp,gas	1358.18	J/mol×K	980.07	Joback Calculated Property
Cp,gas	1375.85	J/mol×K	1012.03	Joback Calculated Property
Cp,gas	1392.36	J/mol×K	1043.98	Joback Calculated Property
η	[0.0000250; 0.0014091]	Pa×s	[410.11; 852.26]
η	0.0014091	Pa×s	410.11	Joback Calculated Property
η	0.0004315	Pa×s	483.80	Joback Calculated Property
η	0.0001807	Pa×s	557.49	Joback Calculated Property
η	0.0000927	Pa×s	631.18	Joback Calculated Property
η	0.0000547	Pa×s	704.88	Joback Calculated Property
η	0.0000357	Pa×s	778.57	Joback Calculated Property
η	0.0000250	Pa×s	852.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to Docosanoic acid, isobutyl ester.

Sources

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

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