Chemical Properties of trans-3-Trifluoromethylcinnamic acid, 3,4-dichlorophenyl ester

InChI

InChI=1S/C16H9Cl2F3O2/c17-13-6-5-12(9-14(13)18)23-15(22)7-4-10-2-1-3-11(8-10)16(19,20)21/h1-9H/b7-4+

InChI Key

SYIKQBYNUJFNEK-QPJJXVBHSA-N

Formula

C16H9Cl2F3O2

SMILES

O=C(C=Cc1cccc(C(F)(F)F)c1)Oc1ccc(Cl)c(Cl)c1

Molecular Weight¹

361.14

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	38.90	kJ/mol	Joback Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
logPoct/wat	5.631		Crippen Calculated Property
McVol	221.710	ml/mol	McGowan Calculated Property
Inp	[2310.00; 2310.00]
Inp	2310.00		NIST
Inp	2310.00		NIST
Tboil	622.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[290.32; 615.36]	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			-5.76000e+00
Coefficient B			1.32750e+00
Coefficient C			-9.58880e-04
Coefficient D			2.52500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	290.32	J/mol×K	273.00	Calculated Property
Cp,gas	355.05	J/mol×K	353.78	Calculated Property
Cp,gas	410.76	J/mol×K	434.56	Calculated Property
Cp,gas	458.25	J/mol×K	515.33	Calculated Property
Cp,gas	498.33	J/mol×K	596.11	Calculated Property
Cp,gas	531.78	J/mol×K	676.89	Calculated Property
Cp,gas	559.41	J/mol×K	757.67	Calculated Property
Cp,gas	582.02	J/mol×K	838.44	Calculated Property
Cp,gas	600.40	J/mol×K	919.22	Calculated Property
Cp,gas	615.36	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to trans-3-Trifluoromethylcinnamic 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.