Chemical Properties of 3-Fluoro-5-trifluoromethylbenzoic acid, 3-methylphenyl ester

InChI

InChI=1S/C15H10F4O2/c1-9-3-2-4-13(5-9)21-14(20)10-6-11(15(17,18)19)8-12(16)7-10/h2-8H,1H3

InChI Key

VXAVHZXPDYAZMH-UHFFFAOYSA-N

Formula

C15H10F4O2

SMILES

Cc1cccc(OC(=O)c2cc(F)cc(C(F)(F)F)c2)c1

Molecular Weight¹

298.23

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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°	30.80	kJ/mol	Joback Calculated Property
IE	8.92	eV	Relay (1.0) Calculated Property
log10WS	-5.31		Relay (1.0) Calculated Property
logPoct/wat	4.372		Crippen Calculated Property
McVol	189.210	ml/mol	McGowan Calculated Property
Inp	[1647.00; 1647.00]
Inp	1647.00		NIST
Inp	1647.00		NIST
Tboil	573.59	K	Relay (1.0) Calculated Property
Tfus	325.15	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 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	[264.50; 584.88]	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			-1.03600e+01
Coefficient B			1.21072e+00
Coefficient C			-7.96280e-04
Coefficient D			1.80800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	264.50	J/mol×K	273.00	Calculated Property
Cp,gas	326.31	J/mol×K	353.78	Calculated Property
Cp,gas	380.23	J/mol×K	434.56	Calculated Property
Cp,gas	426.84	J/mol×K	515.33	Calculated Property
Cp,gas	466.71	J/mol×K	596.11	Calculated Property
Cp,gas	500.40	J/mol×K	676.89	Calculated Property
Cp,gas	528.49	J/mol×K	757.67	Calculated Property
Cp,gas	551.55	J/mol×K	838.44	Calculated Property
Cp,gas	570.16	J/mol×K	919.22	Calculated Property
Cp,gas	584.88	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-5-trifluoromethylbenzoic acid, 3-methylphenyl 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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