Chemical Properties of Phthalic acid, octyl 2,4,5-trifluorobenzyl ester

InChI

InChI=1S/C23H25F3O4/c1-2-3-4-5-6-9-12-29-22(27)17-10-7-8-11-18(17)23(28)30-15-16-13-20(25)21(26)14-19(16)24/h7-8,10-11,13-14H,2-6,9,12,15H2,1H3

InChI Key

JVGJGZWSBPYLDO-UHFFFAOYSA-N

Formula

C23H25F3O4

SMILES

CCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)cc1F

Molecular Weight¹

422.44

• 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	1.0621		Relay (1.0) Calculated Property
ΔfH°gas	-1163.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.83	kJ/mol	Joback Calculated Property
ΔvapH°	110.93	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.39		Relay (1.0) Calculated Property
logPoct/wat	5.978		Crippen Calculated Property
McVol	307.600	ml/mol	McGowan Calculated Property
Pc	1149.87	kPa	Joback Calculated Property
Inp	[2865.00; 2865.00]
Inp	2865.00		NIST
Inp	2865.00		NIST
Tboil	667.72	K	Relay (1.0) Calculated Property
Tc	899.87	K	Relay (1.0) Calculated Property
Tfus	295.89	K	Relay (1.0) Calculated Property
Vc	1.149	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	[446.36; 994.14]	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			4.04580e+01
Coefficient B			1.71882e+00
Coefficient C			-8.81640e-04
Coefficient D			1.16500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	446.36	J/mol×K	273.00	Calculated Property
Cp,gas	543.35	J/mol×K	353.78	Calculated Property
Cp,gas	630.45	J/mol×K	434.56	Calculated Property
Cp,gas	708.03	J/mol×K	515.33	Calculated Property
Cp,gas	776.45	J/mol×K	596.11	Calculated Property
Cp,gas	836.09	J/mol×K	676.89	Calculated Property
Cp,gas	887.31	J/mol×K	757.67	Calculated Property
Cp,gas	930.48	J/mol×K	838.44	Calculated Property
Cp,gas	965.96	J/mol×K	919.22	Calculated Property
Cp,gas	994.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, octyl 2,4,5-trifluorobenzyl 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.