Chemical Properties of docosanyl eicosanoate

InChI

InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3

InChI Key

XRBFFXWJPXHRME-UHFFFAOYSA-N

Formula

C42H84O2

SMILES

CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC

Molecular Weight¹

621.13

• 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	1.7466		Relay (1.0) Calculated Property
ΔfH°gas	-1224.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	107.32	kJ/mol	Joback Calculated Property
ΔvapH°	194.65	kJ/mol	Relay (1.0) Calculated Property
IE	10.41	eV	Relay (1.0) Calculated Property
log10WS	-13.01		Relay (1.0) Calculated Property
logPoct/wat	15.393		Crippen Calculated Property
McVol	610.080	ml/mol	McGowan Calculated Property
Pc	369.25	kPa	Joback Calculated Property
Inp	[4346.67; 4346.67]
Inp	4346.67		NIST
Inp	4346.67		NIST
Tboil	731.65	K	Relay (1.0) Calculated Property
Tc	907.95	K	Relay (1.0) Calculated Property
Tfus	339.34	K	Relay (1.0) Calculated Property
Vc	2.391	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	[2367.68; 2579.83]	J/mol×K	[1236.65; 1759.52]
Cp,gas	2367.68	J/mol×K	1236.65	Joback Calculated Property
Cp,gas	2414.29	J/mol×K	1323.80	Joback Calculated Property
Cp,gas	2454.15	J/mol×K	1410.94	Joback Calculated Property
Cp,gas	2488.95	J/mol×K	1498.09	Joback Calculated Property
Cp,gas	2520.37	J/mol×K	1585.23	Joback Calculated Property
Cp,gas	2550.10	J/mol×K	1672.38	Joback Calculated Property
Cp,gas	2579.83	J/mol×K	1759.52	Joback Calculated Property
η	[0.0000024; 0.0000818]	Pa×s	[635.26; 1236.65]
η	0.0000818	Pa×s	635.26	Joback Calculated Property
η	0.0000303	Pa×s	735.49	Joback Calculated Property
η	0.0000142	Pa×s	835.72	Joback Calculated Property
η	0.0000079	Pa×s	935.95	Joback Calculated Property
η	0.0000049	Pa×s	1036.19	Joback Calculated Property
η	0.0000033	Pa×s	1136.42	Joback Calculated Property
η	0.0000024	Pa×s	1236.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to docosanyl eicosanoate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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