Chemical Properties of 3-Trifluoromethylcinnamic acid, 3,5-difluorophenyl ester

InChI

InChI=1S/C16H9F5O2/c17-12-7-13(18)9-14(8-12)23-15(22)5-4-10-2-1-3-11(6-10)16(19,20)21/h1-9H/b5-4+

InChI Key

FEPZWENAXZEKEM-SNAWJCMRSA-N

Formula

C16H9F5O2

SMILES

O=C(C=Cc1cccc(C(F)(F)F)c1)Oc1cc(F)cc(F)c1

Molecular Weight¹

328.23

• 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	-1127.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.67	kJ/mol	Joback Calculated Property
ΔvapH°	83.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.12	eV	Relay (1.0) Calculated Property
logPoct/wat	4.602		Crippen Calculated Property
McVol	200.770	ml/mol	McGowan Calculated Property
Inp	[1840.60; 1840.60]
Inp	1840.60		NIST
Inp	1840.60		NIST
Tboil	579.16	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	[531.32; 592.40]	J/mol×K	[689.48; 896.01]
Cp,gas	531.32	J/mol×K	689.48	Joback Calculated Property
Cp,gas	543.77	J/mol×K	723.90	Joback Calculated Property
Cp,gas	555.23	J/mol×K	758.32	Joback Calculated Property
Cp,gas	565.77	J/mol×K	792.75	Joback Calculated Property
Cp,gas	575.43	J/mol×K	827.17	Joback Calculated Property
Cp,gas	584.29	J/mol×K	861.59	Joback Calculated Property
Cp,gas	592.40	J/mol×K	896.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylcinnamic acid, 3,5-difluorophenyl 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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