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

InChI

InChI=1S/C33H53F3O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-28-39-30(37)26-21-15-12-13-16-22-27-31(38)40-32(33(34,35)36)29-24-19-18-20-25-29/h18-20,24-25,32H,2-17,21-23,26-28H2,1H3

InChI Key

VWSDPZVYLPTGPL-UHFFFAOYSA-N

Formula

C33H53F3O4

SMILES

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

Molecular Weight¹

570.77

• 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	-1734.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	82.31	kJ/mol	Joback Calculated Property
ΔvapH°	145.69	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.84		Relay (1.0) Calculated Property
logPoct/wat	10.588		Crippen Calculated Property
McVol	472.260	ml/mol	McGowan Calculated Property
Pc	579.80	kPa	Joback Calculated Property
Inp	[3231.00; 3231.00]
Inp	3231.00		NIST
Inp	3231.00		NIST
Tboil	709.60	K	Relay (1.0) Calculated Property
Tc	897.00	K	Relay (1.0) Calculated Property
Tfus	317.65	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	[703.78; 1642.74]	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			-1.80780e+01
Coefficient B			3.11742e+00
Coefficient C			-1.83760e-03
Coefficient D			3.81000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	703.78	J/mol×K	273.00	Calculated Property
Cp,gas	871.67	J/mol×K	353.78	Calculated Property
Cp,gas	1020.87	J/mol×K	434.56	Calculated Property
Cp,gas	1152.57	J/mol×K	515.33	Calculated Property
Cp,gas	1267.97	J/mol×K	596.11	Calculated Property
Cp,gas	1368.28	J/mol×K	676.89	Calculated Property
Cp,gas	1454.71	J/mol×K	757.67	Calculated Property
Cp,gas	1528.46	J/mol×K	838.44	Calculated Property
Cp,gas	1590.74	J/mol×K	919.22	Calculated Property
Cp,gas	1642.74	J/mol×K	1000.00	Calculated Property

Similar Compounds

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