Chemical Properties of 9,12-Octadecadienoic acid (Z,Z)-, 2-hydroxy-1-(hydroxymethyl)ethyl ester (CAS 3443-82-1)

InChI

InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-

InChI Key

IEPGNWMPIFDNSD-HZJYTTRNSA-N

Formula

C21H38O4

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO

Molecular Weight¹

354.52

CAS

3443-82-1

Other Names

• Linolein, 2-mono-
• «beta»-Monolinolein
• (9Z,12Z)-1,3-Dihydroxypropan-2-yl octadeca-9,12-dienoate

• 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).
• 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
ΔfH°gas	-952.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.57	kJ/mol	Joback Calculated Property
ΔvapH°	137.60	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.13		Relay (1.0) Calculated Property
logPoct/wat	4.696		Crippen Calculated Property
McVol	317.330	ml/mol	McGowan Calculated Property
Pc	1162.45	kPa	Joback Calculated Property
Inp	[2706.90; 2706.90]
Inp	2706.90		NIST
Inp	2706.90		NIST
Tboil	661.87	K	Relay (1.0) Calculated Property
Tc	852.95	K	Relay (1.0) Calculated Property
Tfus	333.78	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1055.59; 1143.30]	J/mol×K	[930.54; 1144.37]
Cp,gas	1055.59	J/mol×K	930.54	Joback Calculated Property
Cp,gas	1072.48	J/mol×K	966.18	Joback Calculated Property
Cp,gas	1088.35	J/mol×K	1001.82	Joback Calculated Property
Cp,gas	1103.29	J/mol×K	1037.46	Joback Calculated Property
Cp,gas	1117.37	J/mol×K	1073.09	Joback Calculated Property
Cp,gas	1130.68	J/mol×K	1108.73	Joback Calculated Property
Cp,gas	1143.30	J/mol×K	1144.37	Joback Calculated Property
η	[0.0000007; 0.0005154]	Pa×s	[465.24; 930.54]
η	0.0005154	Pa×s	465.24	Joback Calculated Property
η	0.0000790	Pa×s	542.79	Joback Calculated Property
η	0.0000194	Pa×s	620.34	Joback Calculated Property
η	0.0000065	Pa×s	697.89	Joback Calculated Property
η	0.0000027	Pa×s	775.44	Joback Calculated Property
η	0.0000013	Pa×s	852.99	Joback Calculated Property
η	0.0000007	Pa×s	930.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to 9,12-Octadecadienoic acid (Z,Z)-, 2-hydroxy-1-(hydroxymethyl)ethyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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