Chemical Properties of 3-Trifluoromethylbenzoic acid, pent-2-en-4-ynyl ester

InChI

InChI=1S/C13H9F3O2/c1-2-3-4-8-18-12(17)10-6-5-7-11(9-10)13(14,15)16/h1,3-7,9H,8H2

InChI Key

FJVUIZZYAQJBAJ-UHFFFAOYSA-N

Formula

C13H9F3O2

SMILES

C#CC=CCOC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

254.20

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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°	32.45	kJ/mol	Joback Calculated Property
logPoct/wat	3.052		Crippen Calculated Property
McVol	170.120	ml/mol	McGowan Calculated Property
Inp	[1451.00; 1451.00]
Inp	1451.00		NIST
Inp	1451.00		NIST
Tboil	522.39	K	Relay (1.0) Calculated Property
Tfus	339.21	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, Ionization energy, 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	[240.84; 510.97]	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			-9.72900e+00
Coefficient B			1.13290e+00
Coefficient C			-8.53690e-04
Coefficient D			2.41490e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	240.84	J/mol×K	273.00	Calculated Property
Cp,gas	294.91	J/mol×K	353.78	Calculated Property
Cp,gas	341.19	J/mol×K	434.56	Calculated Property
Cp,gas	380.43	J/mol×K	515.33	Calculated Property
Cp,gas	413.40	J/mol×K	596.11	Calculated Property
Cp,gas	440.87	J/mol×K	676.89	Calculated Property
Cp,gas	463.60	J/mol×K	757.67	Calculated Property
Cp,gas	482.35	J/mol×K	838.44	Calculated Property
Cp,gas	497.88	J/mol×K	919.22	Calculated Property
Cp,gas	510.97	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoic acid, pent-2-en-4-ynyl 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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