Chemical Properties of 4-Trifluoromethylbenzoic acid, 3,4-dichlorophenyl ester

InChI

InChI=1S/C14H7Cl2F3O2/c15-11-6-5-10(7-12(11)16)21-13(20)8-1-3-9(4-2-8)14(17,18)19/h1-7H

InChI Key

BXBGECWMIUATRI-UHFFFAOYSA-N

Formula

C14H7Cl2F3O2

SMILES

O=C(Oc1ccc(Cl)c(Cl)c1)c1ccc(C(F)(F)F)cc1

Molecular Weight¹

335.11

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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
ΔfusH°	33.52	kJ/mol	Joback Calculated Property
IE	9.26	eV	Relay (1.0) Calculated Property
logPoct/wat	5.231		Crippen Calculated Property
McVol	197.830	ml/mol	McGowan Calculated Property
Inp	[1951.00; 1951.00]
Inp	1951.00		NIST
Inp	1951.00		NIST
Tboil	601.43	K	Relay (1.0) Calculated Property
Tfus	361.09	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[484.04; 535.07]	J/mol×K	[715.88; 945.65]
Cp,gas	484.04	J/mol×K	715.88	Joback Calculated Property
Cp,gas	494.96	J/mol×K	754.17	Joback Calculated Property
Cp,gas	504.82	J/mol×K	792.47	Joback Calculated Property
Cp,gas	513.71	J/mol×K	830.76	Joback Calculated Property
Cp,gas	521.67	J/mol×K	869.06	Joback Calculated Property
Cp,gas	528.77	J/mol×K	907.35	Joback Calculated Property
Cp,gas	535.07	J/mol×K	945.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Trifluoromethylbenzoic acid, 3,4-dichlorophenyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.