Chemical Properties of Docosahexaenoic acid, methyl ester

InChI

InChI=1S/C23H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-4,6-7,9-10,12-13,15-16,18-19H,5,8,11,14,17,20-22H2,1-2H3/b4-3?,7-6+,10-9+,13-12+,16-15+,19-18+

InChI Key

YGMKRBTWFPWWSX-SFGLVEFQSA-N

Formula

C23H34O2

SMILES

C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC

Molecular Weight¹

342.52

• 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 : 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	0.5266		Relay (1.0) Calculated Property
ΔfH°gas	-345.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.91	kJ/mol	Joback Calculated Property
ΔvapH°	134.30	kJ/mol	Relay (1.0) Calculated Property
IE	8.30	eV	Relay (1.0) Calculated Property
log10WS	-6.56		Relay (1.0) Calculated Property
logPoct/wat	6.637		Crippen Calculated Property
McVol	316.570	ml/mol	McGowan Calculated Property
Pc	1034.57	kPa	Joback Calculated Property
I	[2413.00; 2413.00]
I	2413.00		NIST
I	2413.00		NIST
Tboil	610.33	K	Relay (1.0) Calculated Property
Tc	795.90	K	Relay (1.0) Calculated Property
Tfus	302.90	K	Relay (1.0) Calculated Property
Vc	0.994	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	[934.70; 1031.80]	J/mol×K	[809.02; 1002.79]
Cp,gas	934.70	J/mol×K	809.02	Joback Calculated Property
Cp,gas	952.63	J/mol×K	841.32	Joback Calculated Property
Cp,gas	969.74	J/mol×K	873.61	Joback Calculated Property
Cp,gas	986.11	J/mol×K	905.91	Joback Calculated Property
Cp,gas	1001.84	J/mol×K	938.20	Joback Calculated Property
Cp,gas	1017.04	J/mol×K	970.50	Joback Calculated Property
Cp,gas	1031.80	J/mol×K	1002.79	Joback Calculated Property
η	[0.0000185; 0.0012087]	Pa×s	[360.82; 809.02]
η	0.0012087	Pa×s	360.82	Joback Calculated Property
η	0.0003312	Pa×s	435.52	Joback Calculated Property
η	0.0001326	Pa×s	510.22	Joback Calculated Property
η	0.0000671	Pa×s	584.92	Joback Calculated Property
η	0.0000396	Pa×s	659.62	Joback Calculated Property
η	0.0000260	Pa×s	734.32	Joback Calculated Property
η	0.0000185	Pa×s	809.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to Docosahexaenoic acid, methyl ester.

Sources

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

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