Chemical Properties of cis-9, cis-12-Octadecadienoic acid, 4,4-dimethyloxazoline (dmox) derivative

InChI

InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-22(2,3)20-24-21/h8-9,11-12H,4-7,10,13-20H2,1-3H3/b9-8-,12-11-

InChI Key

GBLPZQMYSCGEAK-MURFETPASA-N

Formula

C22H39NO

SMILES

CCCCCC=CCC=CCCCCCCCC1=NC(C)(C)CO1

Molecular Weight¹

333.55

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	54.73	kJ/mol	Joback Calculated Property
ΔvapH°	103.35	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	7.007		Crippen Calculated Property
McVol	312.930	ml/mol	McGowan Calculated Property
Inp	[2295.20; 2295.20]
Inp	2295.20		NIST
Inp	2295.20		NIST
Tboil	614.00	K	Relay (1.0) Calculated Property
Tfus	273.25	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[440.89; 1123.61]	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			-1.09628e+02
Coefficient B			2.47244e+00
Coefficient C			-1.83170e-03
Coefficient D			5.92500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	440.89	J/mol×K	273.00	Calculated Property
Cp,gas	562.05	J/mol×K	353.78	Calculated Property
Cp,gas	667.51	J/mol×K	434.56	Calculated Property
Cp,gas	759.15	J/mol×K	515.33	Calculated Property
Cp,gas	838.84	J/mol×K	596.11	Calculated Property
Cp,gas	908.45	J/mol×K	676.89	Calculated Property
Cp,gas	969.86	J/mol×K	757.67	Calculated Property
Cp,gas	1024.94	J/mol×K	838.44	Calculated Property
Cp,gas	1075.57	J/mol×K	919.22	Calculated Property
Cp,gas	1123.61	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to cis-9, cis-12-Octadecadienoic acid, 4,4-dimethyloxazoline (dmox) derivative.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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