Chemical Properties of 9,12,15-Octadecatrienoic acid, phenylmethyl ester, (z,z,z)-

InChI

InChI=1S/C25H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h3-4,6-7,9-10,16-18,20-21H,2,5,8,11-15,19,22-23H2,1H3/b4-3-,7-6+,10-9-

InChI Key

XOMBABWFKFXLII-PDBXOOCHSA-N

Formula

C25H36O2

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCc1ccccc1

Molecular Weight¹

368.56

Other Names

• Benzyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate
• Linolenic acid, phenylmethyl ester
• Benzyl linolenate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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
ΔfusH°	59.52	kJ/mol	Joback Calculated Property
ΔvapH°	121.96	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.47		Relay (1.0) Calculated Property
logPoct/wat	7.319		Crippen Calculated Property
McVol	333.890	ml/mol	McGowan Calculated Property
Inp	[2702.00; 2774.90]
Inp	2774.90		NIST
Inp	2702.00		NIST
Inp	2774.90		NIST
Tboil	642.35	K	Relay (1.0) Calculated Property
Tc	865.50	K	Relay (1.0) Calculated Property
Tfus	256.55	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[1041.70; 1137.66]	J/mol×K	[868.98; 1072.21]
Cp,gas	1041.70	J/mol×K	868.98	Joback Calculated Property
Cp,gas	1059.96	J/mol×K	902.85	Joback Calculated Property
Cp,gas	1077.19	J/mol×K	936.72	Joback Calculated Property
Cp,gas	1093.49	J/mol×K	970.60	Joback Calculated Property
Cp,gas	1108.93	J/mol×K	1004.47	Joback Calculated Property
Cp,gas	1123.63	J/mol×K	1038.34	Joback Calculated Property
Cp,gas	1137.66	J/mol×K	1072.21	Joback Calculated Property
η	[0.0000215; 0.0008091]	Pa×s	[425.02; 868.98]
η	0.0008091	Pa×s	425.02	Joback Calculated Property
η	0.0002825	Pa×s	499.01	Joback Calculated Property
η	0.0001294	Pa×s	573.01	Joback Calculated Property
η	0.0000709	Pa×s	647.00	Joback Calculated Property
η	0.0000439	Pa×s	720.99	Joback Calculated Property
η	0.0000298	Pa×s	794.99	Joback Calculated Property
η	0.0000215	Pa×s	868.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to 9,12,15-Octadecatrienoic acid, phenylmethyl ester, (z,z,z)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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