Chemical Properties of Docosanoic acid octadec-9-enyl ester, Z

InChI

InChI=1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-39H2,1-2H3/b20-18+

InChI Key

AOXNDJKHXBKZBT-CZIZESTLSA-N

Formula

C40H78O2

SMILES

CCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

Molecular Weight¹

591.06

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.5908		Relay (1.0) Calculated Property
ΔfG°	55.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-1097.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	103.93	kJ/mol	Joback Calculated Property
ΔvapH°	184.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-12.22		Relay (1.0) Calculated Property
logPoct/wat	14.389		Crippen Calculated Property
McVol	577.600	ml/mol	McGowan Calculated Property
Pc	399.84	kPa	Joback Calculated Property
Inp	[4124.32; 4124.32]
Inp	4124.32		NIST
Inp	4124.32		NIST
Tboil	721.42	K	Relay (1.0) Calculated Property
Tc	907.50	K	Relay (1.0) Calculated Property
Tfus	315.78	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume 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	[2189.54; 2388.49]	J/mol×K	[1177.18; 1595.55]
Cp,gas	2189.54	J/mol×K	1177.18	Joback Calculated Property
Cp,gas	2230.28	J/mol×K	1246.91	Joback Calculated Property
Cp,gas	2266.76	J/mol×K	1316.64	Joback Calculated Property
Cp,gas	2299.89	J/mol×K	1386.37	Joback Calculated Property
Cp,gas	2330.61	J/mol×K	1456.09	Joback Calculated Property
Cp,gas	2359.83	J/mol×K	1525.82	Joback Calculated Property
Cp,gas	2388.49	J/mol×K	1595.55	Joback Calculated Property
η	[0.0000025; 0.0001254]	Pa×s	[577.81; 1177.18]
η	0.0001254	Pa×s	577.81	Joback Calculated Property
η	0.0000404	Pa×s	677.70	Joback Calculated Property
η	0.0000174	Pa×s	777.60	Joback Calculated Property
η	0.0000091	Pa×s	877.49	Joback Calculated Property
η	0.0000054	Pa×s	977.39	Joback Calculated Property
η	0.0000035	Pa×s	1077.28	Joback Calculated Property
η	0.0000025	Pa×s	1177.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to Docosanoic acid octadec-9-enyl ester, Z.

Sources

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

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