Chemical Properties of Doconexent (CAS 6217-54-5)

InChI

InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChI Key

MBMBGCFOFBJSGT-KUBAVDMBSA-N

Formula

C22H32O2

SMILES

CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O

Molecular Weight¹

328.49

CAS

6217-54-5

Other Names

• (all-Z)-4,7,10,13,16,19-Docosahexaenoic acid
• 4,7,10,13,16,19-Docosahexaenoic acid
• 4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-
• 4,7,10,13,16,19-Docosahexaenoic acid, (all cis)-
• 4-cis,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid
• AquaGrow Advantage
• Cervonic acid
• DHA
• Docosahexaenoic acid
• Martek DHA HM
• Ropufa 60
• cis-4,7,10,13,16,19-Docosahexaenoic acid
• cis-4,7,10,13,16,19-Docosahexanoic acid

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	0.7387		Relay (1.0) Calculated Property
ΔfH°gas	-490.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	64.09	kJ/mol	Joback Calculated Property
ΔvapH°	143.55	kJ/mol	Relay (1.0) Calculated Property
IE	8.39	eV	Relay (1.0) Calculated Property
log10WS	-5.53		Relay (1.0) Calculated Property
logPoct/wat	6.549		Crippen Calculated Property
McVol	302.480	ml/mol	McGowan Calculated Property
Pc	1165.63	kPa	Joback Calculated Property
Inp	[2520.90; 2520.90]
Inp	2520.90		NIST
Inp	2520.90		NIST
Tboil	630.05	K	Relay (1.0) Calculated Property
Tc	834.35	K	Relay (1.0) Calculated Property
Tfus	334.64	K	Relay (1.0) Calculated Property
Vc	0.966	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[401.79; 981.62]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-9.76020e+01
Coefficient B			2.26462e+00
Coefficient C			-1.74840e-03
Coefficient D			5.63000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	401.79	J/mol×K	273.00	Calculated Property
Cp,gas	509.67	J/mol×K	353.78	Calculated Property
Cp,gas	602.54	J/mol×K	434.56	Calculated Property
Cp,gas	682.16	J/mol×K	515.33	Calculated Property
Cp,gas	750.33	J/mol×K	596.11	Calculated Property
Cp,gas	808.82	J/mol×K	676.89	Calculated Property
Cp,gas	859.41	J/mol×K	757.67	Calculated Property
Cp,gas	903.89	J/mol×K	838.44	Calculated Property
Cp,gas	944.03	J/mol×K	919.22	Calculated Property
Cp,gas	981.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004222; 0.0000366]	Pa×s	[467.82; 754.94]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.42005e+01
Coefficient B			3.00834e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			467.82
Temperature range, max.			754.94
η	0.0004222	Pa×s	467.82	Calculated Property
η	0.0002801	Pa×s	499.72	Calculated Property
η	0.0001952	Pa×s	531.62	Calculated Property
η	0.0001417	Pa×s	563.53	Calculated Property
η	0.0001064	Pa×s	595.43	Calculated Property
η	0.0000823	Pa×s	627.33	Calculated Property
η	0.0000653	Pa×s	659.23	Calculated Property
η	0.0000529	Pa×s	691.14	Calculated Property
η	0.0000436	Pa×s	723.04	Calculated Property
η	0.0000366	Pa×s	754.94	Calculated Property

Similar Compounds

Find more compounds similar to Doconexent.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vaporization, Sublimation and Fusion Enthalpies of Some Saturated and Unsaturated Long Chain Fatty Acids by Correlation Gas Chromatography
• Joback Method
• McGowan Method
• NIST Webbook

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