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

CC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC

Molecular Weight¹

342.51

• 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).
• 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
ΔfG°	390.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-59.53	kJ/mol	Joback Calculated Property
ΔfusH°	59.32	kJ/mol	Joback Calculated Property
ΔvapH°	75.70	kJ/mol	Joback Calculated Property
log10WS	-7.43		Crippen Calculated Property
logPoct/wat	6.637		Crippen Calculated Property
McVol	316.570	ml/mol	McGowan Calculated Property
Pc	1062.40	kPa	Joback Calculated Property
I	[2413.00; 2413.00]
I	2413.00		NIST
I	2413.00		NIST
Tboil	826.89	K	Joback Calculated Property
Tc	1023.30	K	Joback Calculated Property
Tfus	390.65	K	Joback Calculated Property
Vc	1.228	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[942.27; 1040.72]	J/mol×K	[826.89; 1023.30]
Cp,gas	942.27	J/mol×K	826.89	Joback Calculated Property
Cp,gas	960.24	J/mol×K	859.62	Joback Calculated Property
Cp,gas	977.45	J/mol×K	892.36	Joback Calculated Property
Cp,gas	994.00	J/mol×K	925.09	Joback Calculated Property
Cp,gas	1010.00	J/mol×K	957.83	Joback Calculated Property
Cp,gas	1025.54	J/mol×K	990.56	Joback Calculated Property
Cp,gas	1040.72	J/mol×K	1023.30	Joback Calculated Property
η	[0.0000211; 0.0008093]	Pa×s	[390.65; 826.89]
η	0.0008093	Pa×s	390.65	Joback Calculated Property
η	0.0002734	Pa×s	463.36	Joback Calculated Property
η	0.0001240	Pa×s	536.06	Joback Calculated Property
η	0.0000679	Pa×s	608.77	Joback Calculated Property
η	0.0000423	Pa×s	681.48	Joback Calculated Property
η	0.0000289	Pa×s	754.18	Joback Calculated Property
η	0.0000211	Pa×s	826.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to Docosahexaenoic acid, methyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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