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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[463.99; 1087.56]	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			-1.02560e+01
Coefficient B			2.05792e+00
Coefficient C			-1.25560e-03
Coefficient D			2.95500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	463.99	J/mol×K	273.00	Calculated Property
Cp,gas	573.73	J/mol×K	353.78	Calculated Property
Cp,gas	671.17	J/mol×K	434.56	Calculated Property
Cp,gas	757.25	J/mol×K	515.33	Calculated Property
Cp,gas	832.91	J/mol×K	596.11	Calculated Property
Cp,gas	899.08	J/mol×K	676.89	Calculated Property
Cp,gas	956.70	J/mol×K	757.67	Calculated Property
Cp,gas	1006.70	J/mol×K	838.44	Calculated Property
Cp,gas	1050.01	J/mol×K	919.22	Calculated Property
Cp,gas	1087.56	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005154; 0.0000021]	Pa×s	[465.24; 801.06]	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			-2.06972e+01
Coefficient B			6.10700e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			465.24
Temperature range, max.			801.06
η	0.0005154	Pa×s	465.24	Calculated Property
η	0.0001945	Pa×s	502.55	Calculated Property
η	0.0000840	Pa×s	539.87	Calculated Property
η	0.0000404	Pa×s	577.18	Calculated Property
η	0.0000213	Pa×s	614.49	Calculated Property
η	0.0000120	Pa×s	651.81	Calculated Property
η	0.0000072	Pa×s	689.12	Calculated Property
η	0.0000046	Pa×s	726.43	Calculated Property
η	0.0000030	Pa×s	763.75	Calculated Property
η	0.0000021	Pa×s	801.06	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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