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

InChI

InChI=1S/C22H23F3O4/c1-3-4-5-8-14(2)29-22(27)17-10-7-6-9-16(17)21(26)28-13-15-11-19(24)20(25)12-18(15)23/h6-7,9-12,14H,3-5,8,13H2,1-2H3

InChI Key

NNNIGNNTFPLQCD-UHFFFAOYSA-N

Formula

C22H23F3O4

SMILES

CCCCCC(C)OC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)cc1F

Molecular Weight¹

408.41

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1162.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.72	kJ/mol	Joback Calculated Property
ΔvapH°	106.32	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.67		Relay (1.0) Calculated Property
logPoct/wat	5.586		Crippen Calculated Property
McVol	293.510	ml/mol	McGowan Calculated Property
Pc	1235.48	kPa	Joback Calculated Property
Inp	[2563.00; 2563.00]
Inp	2563.00		NIST
Inp	2563.00		NIST
Tboil	651.25	K	Relay (1.0) Calculated Property
Tfus	289.32	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[905.77; 965.77]	J/mol×K	[890.05; 1098.04]
Cp,gas	905.77	J/mol×K	890.05	Joback Calculated Property
Cp,gas	918.94	J/mol×K	924.71	Joback Calculated Property
Cp,gas	930.80	J/mol×K	959.38	Joback Calculated Property
Cp,gas	941.39	J/mol×K	994.04	Joback Calculated Property
Cp,gas	950.73	J/mol×K	1028.71	Joback Calculated Property
Cp,gas	958.85	J/mol×K	1063.37	Joback Calculated Property
Cp,gas	965.77	J/mol×K	1098.04	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, hept-2-yl 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.
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