Chemical Properties of Glutaric acid, hexadecyl 1-phenyl-2,2,2-trifluoroethyl ester

InChI

InChI=1S/C29H45F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-35-26(33)22-19-23-27(34)36-28(29(30,31)32)25-20-16-15-17-21-25/h15-17,20-21,28H,2-14,18-19,22-24H2,1H3

InChI Key

VIDQGRURRMJEDZ-UHFFFAOYSA-N

Formula

C29H45F3O4

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(c1ccccc1)C(F)(F)F

Molecular Weight¹

514.66

• 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	-1653.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	71.95	kJ/mol	Joback Calculated Property
ΔvapH°	132.14	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.86		Relay (1.0) Calculated Property
logPoct/wat	9.028		Crippen Calculated Property
McVol	415.900	ml/mol	McGowan Calculated Property
Pc	703.96	kPa	Joback Calculated Property
Inp	[3199.00; 3199.00]
Inp	3199.00		NIST
Inp	3199.00		NIST
Tboil	687.45	K	Relay (1.0) Calculated Property
Tc	871.52	K	Relay (1.0) Calculated Property
Tfus	312.39	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	[618.92; 1436.38]	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			-1.44420e+01
Coefficient B			2.73742e+00
Coefficient C			-1.62000e-03
Coefficient D			3.33400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	618.92	J/mol×K	273.00	Calculated Property
Cp,gas	766.00	J/mol×K	353.78	Calculated Property
Cp,gas	896.56	J/mol×K	434.56	Calculated Property
Cp,gas	1011.65	J/mol×K	515.33	Calculated Property
Cp,gas	1112.32	J/mol×K	596.11	Calculated Property
Cp,gas	1199.64	J/mol×K	676.89	Calculated Property
Cp,gas	1274.65	J/mol×K	757.67	Calculated Property
Cp,gas	1338.40	J/mol×K	838.44	Calculated Property
Cp,gas	1391.96	J/mol×K	919.22	Calculated Property
Cp,gas	1436.38	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, hexadecyl 1-phenyl-2,2,2-trifluoroethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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