Chemical Properties of 3-Trifluoromethylbenzoic acid, 3-chloroprop-2-enyl ester

InChI

InChI=1S/C11H8ClF3O2/c12-5-2-6-17-10(16)8-3-1-4-9(7-8)11(13,14)15/h1-5,7H,6H2/b5-2+

InChI Key

PUYCTCTXIMUWRA-GORDUTHDSA-N

Formula

C11H8ClF3O2

SMILES

O=C(OCC=CCl)c1cccc(C(F)(F)F)c1

Molecular Weight¹

264.63

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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°	26.91	kJ/mol	Joback Calculated Property
logPoct/wat	3.615		Crippen Calculated Property
McVol	162.780	ml/mol	McGowan Calculated Property
Inp	[1432.00; 1432.00]
Inp	1432.00		NIST
Inp	1432.00		NIST
Tboil	520.41	K	Relay (1.0) Calculated Property
Tfus	300.09	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, Ionization energy, 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	[380.52; 437.85]	J/mol×K	[595.20; 800.74]
Cp,gas	380.52	J/mol×K	595.20	Joback Calculated Property
Cp,gas	391.98	J/mol×K	629.46	Joback Calculated Property
Cp,gas	402.62	J/mol×K	663.71	Joback Calculated Property
Cp,gas	412.48	J/mol×K	697.97	Joback Calculated Property
Cp,gas	421.60	J/mol×K	732.23	Joback Calculated Property
Cp,gas	430.04	J/mol×K	766.48	Joback Calculated Property
Cp,gas	437.85	J/mol×K	800.74	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoic acid, 3-chloroprop-2-enyl 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.
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