Chemical Properties of Octadeca-9,12,15-trienoic acid docosyl ester, Z,Z,Z

InChI

InChI=1S/C40H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,24H,3-5,7,9-11,13,15-17,19-23,25-39H2,1-2H3/b8-6-,14-12-,24-18-

InChI Key

FTWQNDJWUSTNNM-YABKDYGWSA-N

Formula

C40H74O2

SMILES

CCC=CCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC

Molecular Weight¹

587.01

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1010.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	104.33	kJ/mol	Joback Calculated Property
ΔvapH°	177.32	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	-11.61		Relay (1.0) Calculated Property
logPoct/wat	13.941		Crippen Calculated Property
McVol	569.000	ml/mol	McGowan Calculated Property
Pc	417.00	kPa	Joback Calculated Property
Inp	[4129.59; 4129.59]
Inp	4129.59		NIST
Inp	4129.59		NIST
Tboil	728.33	K	Relay (1.0) Calculated Property
Tc	911.22	K	Relay (1.0) Calculated Property
Tfus	305.60	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[2136.11; 2371.95]	J/mol×K	[1185.50; 1579.18]
Cp,gas	2136.11	J/mol×K	1185.50	Joback Calculated Property
Cp,gas	2177.59	J/mol×K	1251.11	Joback Calculated Property
Cp,gas	2216.95	J/mol×K	1316.73	Joback Calculated Property
Cp,gas	2255.14	J/mol×K	1382.34	Joback Calculated Property
Cp,gas	2293.08	J/mol×K	1447.95	Joback Calculated Property
Cp,gas	2331.70	J/mol×K	1513.57	Joback Calculated Property
Cp,gas	2371.95	J/mol×K	1579.18	Joback Calculated Property
η	[0.0000020; 0.0001107]	Pa×s	[567.65; 1185.50]
η	0.0001107	Pa×s	567.65	Joback Calculated Property
η	0.0000337	Pa×s	670.62	Joback Calculated Property
η	0.0000141	Pa×s	773.60	Joback Calculated Property
η	0.0000072	Pa×s	876.58	Joback Calculated Property
η	0.0000043	Pa×s	979.55	Joback Calculated Property
η	0.0000028	Pa×s	1082.53	Joback Calculated Property
η	0.0000020	Pa×s	1185.50	Joback Calculated Property

Similar Compounds

Find more compounds similar to Octadeca-9,12,15-trienoic acid docosyl 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

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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