Chemical Properties of Phthalic acid, decyl 2-trifluorobenzyl ester

InChI

InChI=1S/C26H31F3O4/c1-2-3-4-5-6-7-8-13-18-32-24(30)21-15-10-11-16-22(21)25(31)33-19-20-14-9-12-17-23(20)26(27,28)29/h9-12,14-17H,2-8,13,18-19H2,1H3

InChI Key

OLDVWIPNYRDFCZ-UHFFFAOYSA-N

Formula

C26H31F3O4

SMILES

CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1C(F)(F)F

Molecular Weight¹

464.52

• ω : Acentric Factor.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.1281		Relay (1.0) Calculated Property
ΔfH°gas	-1324.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.96	kJ/mol	Joback Calculated Property
ΔvapH°	117.07	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.53		Relay (1.0) Calculated Property
logPoct/wat	7.360		Crippen Calculated Property
McVol	349.870	ml/mol	McGowan Calculated Property
Pc	983.93	kPa	Joback Calculated Property
Inp	[2910.00; 2910.00]
Inp	2910.00		NIST
Inp	2910.00		NIST
Tboil	696.69	K	Relay (1.0) Calculated Property
Tc	920.25	K	Relay (1.0) Calculated Property
Tfus	295.05	K	Relay (1.0) Calculated Property
Vc	1.297	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[503.44; 1156.46]	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			-1.53400e+01
Coefficient B			2.24862e+00
Coefficient C			-1.35072e-03
Coefficient D			2.73900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	503.44	J/mol×K	273.00	Calculated Property
Cp,gas	623.25	J/mol×K	353.78	Calculated Property
Cp,gas	729.22	J/mol×K	434.56	Calculated Property
Cp,gas	822.23	J/mol×K	515.33	Calculated Property
Cp,gas	903.13	J/mol×K	596.11	Calculated Property
Cp,gas	972.80	J/mol×K	676.89	Calculated Property
Cp,gas	1032.10	J/mol×K	757.67	Calculated Property
Cp,gas	1081.90	J/mol×K	838.44	Calculated Property
Cp,gas	1123.07	J/mol×K	919.22	Calculated Property
Cp,gas	1156.46	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, decyl 2-trifluorobenzyl ester.

Sources

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

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