Chemical Properties of 3-Trifluoromethylcinnamic acid, 2-isopropoxyphenyl ester

InChI

InChI=1S/C19H17F3O3/c1-13(2)24-16-8-3-4-9-17(16)25-18(23)11-10-14-6-5-7-15(12-14)19(20,21)22/h3-13H,1-2H3/b11-10+

InChI Key

IKEJVDCAXGPCTA-ZHACJKMWSA-N

Formula

C19H17F3O3

SMILES

CC(C)Oc1ccccc1OC(=O)C=Cc1cccc(C(F)(F)F)c1

Molecular Weight¹

350.33

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.33	kJ/mol	Joback Calculated Property
IE	8.50	eV	Relay (1.0) Calculated Property
log10WS	-5.11		Relay (1.0) Calculated Property
logPoct/wat	5.111		Crippen Calculated Property
McVol	245.370	ml/mol	McGowan Calculated Property
Inp	[1994.90; 1994.90]
Inp	1994.90		NIST
Inp	1994.90		NIST
Tfus	374.04	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[339.69; 775.67]	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			-2.47500e+01
Coefficient B			1.60114e+00
Coefficient C			-1.04052e-03
Coefficient D			2.39800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	339.69	J/mol×K	273.00	Calculated Property
Cp,gas	422.09	J/mol×K	353.78	Calculated Property
Cp,gas	494.22	J/mol×K	434.56	Calculated Property
Cp,gas	556.86	J/mol×K	515.33	Calculated Property
Cp,gas	610.76	J/mol×K	596.11	Calculated Property
Cp,gas	656.67	J/mol×K	676.89	Calculated Property
Cp,gas	695.36	J/mol×K	757.67	Calculated Property
Cp,gas	727.59	J/mol×K	838.44	Calculated Property
Cp,gas	754.10	J/mol×K	919.22	Calculated Property
Cp,gas	775.67	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylcinnamic acid, 2-isopropoxyphenyl 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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