Chemical Properties of Glutaric acid, octadecyl 4-(trifluoromethoxy)benzyl ester

InChI

InChI=1S/C31H49F3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-37-29(35)19-18-20-30(36)38-26-27-21-23-28(24-22-27)39-31(32,33)34/h21-24H,2-20,25-26H2,1H3

InChI Key

MZDGMXHGWNXOEG-UHFFFAOYSA-N

Formula

C31H49F3O5

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1ccc(OC(F)(F)F)cc1

Molecular Weight¹

558.71

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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	-1834.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	81.45	kJ/mol	Joback Calculated Property
ΔvapH°	139.41	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.77		Relay (1.0) Calculated Property
logPoct/wat	9.603		Crippen Calculated Property
McVol	449.950	ml/mol	McGowan Calculated Property
Pc	624.69	kPa	Joback Calculated Property
Inp	[3483.00; 3483.00]
Inp	3483.00		NIST
Inp	3483.00		NIST
Tboil	721.29	K	Relay (1.0) Calculated Property
Tc	873.98	K	Relay (1.0) Calculated Property
Tfus	301.36	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	[679.62; 1554.48]	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			2.52210e+01
Coefficient B			2.79882e+00
Coefficient C			-1.54756e-03
Coefficient D			2.78000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	679.62	J/mol×K	273.00	Calculated Property
Cp,gas	834.00	J/mol×K	353.78	Calculated Property
Cp,gas	972.04	J/mol×K	434.56	Calculated Property
Cp,gas	1094.61	J/mol×K	515.33	Calculated Property
Cp,gas	1202.59	J/mol×K	596.11	Calculated Property
Cp,gas	1296.87	J/mol×K	676.89	Calculated Property
Cp,gas	1378.32	J/mol×K	757.67	Calculated Property
Cp,gas	1447.82	J/mol×K	838.44	Calculated Property
Cp,gas	1506.24	J/mol×K	919.22	Calculated Property
Cp,gas	1554.48	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, octadecyl 4-(trifluoromethoxy)benzyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.