Chemical Properties of 3-Methoxybenzoic acid, 2-fluoro-6-(trifluoromethyl)benzyl ester

InChI

InChI=1S/C16H12F4O3/c1-22-11-5-2-4-10(8-11)15(21)23-9-12-13(16(18,19)20)6-3-7-14(12)17/h2-8H,9H2,1H3

InChI Key

IPZKKZJBHMQWLS-UHFFFAOYSA-N

Formula

C16H12F4O3

SMILES

COc1cccc(C(=O)OCc2c(F)cccc2C(F)(F)F)c1

Molecular Weight¹

328.26

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1140.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.57	kJ/mol	Joback Calculated Property
ΔvapH°	89.57	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
logPoct/wat	4.210		Crippen Calculated Property
McVol	209.170	ml/mol	McGowan Calculated Property
Inp	[1978.00; 1978.00]
Inp	1978.00		NIST
Inp	1978.00		NIST
Tboil	613.75	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[572.29; 637.31]	J/mol×K	[708.47; 914.22]
Cp,gas	572.29	J/mol×K	708.47	Joback Calculated Property
Cp,gas	585.56	J/mol×K	742.76	Joback Calculated Property
Cp,gas	597.81	J/mol×K	777.05	Joback Calculated Property
Cp,gas	609.08	J/mol×K	811.34	Joback Calculated Property
Cp,gas	619.40	J/mol×K	845.64	Joback Calculated Property
Cp,gas	628.80	J/mol×K	879.93	Joback Calculated Property
Cp,gas	637.31	J/mol×K	914.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxybenzoic acid, 2-fluoro-6-(trifluoromethyl)benzyl 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.