Chemical Properties of Sebacic acid, 1-phenyl-2,2,2-trifluoromethylethyl tetradecyl ester

InChI

InChI=1S/C32H51F3O4/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-38-29(36)25-20-14-11-12-15-21-26-30(37)39-31(32(33,34)35)28-23-18-17-19-24-28/h17-19,23-24,31H,2-16,20-22,25-27H2,1H3

InChI Key

DIHHCOZELFEVDZ-UHFFFAOYSA-N

Formula

C32H51F3O4

SMILES

CCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OC(c1ccccc1)C(F)(F)F

Molecular Weight¹

556.75

• 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	-1714.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	79.72	kJ/mol	Joback Calculated Property
ΔvapH°	141.79	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.57		Relay (1.0) Calculated Property
logPoct/wat	10.198		Crippen Calculated Property
McVol	458.170	ml/mol	McGowan Calculated Property
Pc	607.56	kPa	Joback Calculated Property
Inp	[3155.00; 3155.00]
Inp	3155.00		NIST
Inp	3155.00		NIST
Tboil	702.84	K	Relay (1.0) Calculated Property
Tc	890.21	K	Relay (1.0) Calculated Property
Tfus	315.79	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	[682.56; 1591.15]	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			-1.71690e+01
Coefficient B			3.02242e+00
Coefficient C			-1.78320e-03
Coefficient D			3.69100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	682.56	J/mol×K	273.00	Calculated Property
Cp,gas	845.26	J/mol×K	353.78	Calculated Property
Cp,gas	989.79	J/mol×K	434.56	Calculated Property
Cp,gas	1117.34	J/mol×K	515.33	Calculated Property
Cp,gas	1229.06	J/mol×K	596.11	Calculated Property
Cp,gas	1326.12	J/mol×K	676.89	Calculated Property
Cp,gas	1409.69	J/mol×K	757.67	Calculated Property
Cp,gas	1480.95	J/mol×K	838.44	Calculated Property
Cp,gas	1541.04	J/mol×K	919.22	Calculated Property
Cp,gas	1591.15	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 1-phenyl-2,2,2-trifluoromethylethyl tetradecyl 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.