Chemical Properties of 2,5-Di(trifluoromethyl)benzoic acid, propyl ester

InChI

InChI=1S/C12H10F6O2/c1-2-5-20-10(19)8-6-7(11(13,14)15)3-4-9(8)12(16,17)18/h3-4,6H,2,5H2,1H3

InChI Key

ORFWPYIFRFMVHX-UHFFFAOYSA-N

Formula

C12H10F6O2

SMILES

CCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F

Molecular Weight¹

300.20

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• 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
ΔfH°gas	-1620.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.12	kJ/mol	Joback Calculated Property
ΔvapH°	61.84	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.18		Relay (1.0) Calculated Property
logPoct/wat	4.291		Crippen Calculated Property
McVol	174.240	ml/mol	McGowan Calculated Property
Pc	1896.95	kPa	Joback Calculated Property
Inp	[1200.00; 1200.00]
Inp	1200.00		NIST
Inp	1200.00		NIST
Tboil	499.36	K	Relay (1.0) Calculated Property
Tfus	304.07	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[270.50; 567.28]	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			-3.18000e-01
Coefficient B			1.21352e+00
Coefficient C			-8.73520e-04
Coefficient D			2.27600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	270.50	J/mol×K	273.00	Calculated Property
Cp,gas	329.75	J/mol×K	353.78	Calculated Property
Cp,gas	380.75	J/mol×K	434.56	Calculated Property
Cp,gas	424.22	J/mol×K	515.33	Calculated Property
Cp,gas	460.88	J/mol×K	596.11	Calculated Property
Cp,gas	491.46	J/mol×K	676.89	Calculated Property
Cp,gas	516.67	J/mol×K	757.67	Calculated Property
Cp,gas	537.23	J/mol×K	838.44	Calculated Property
Cp,gas	553.86	J/mol×K	919.22	Calculated Property
Cp,gas	567.28	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Di(trifluoromethyl)benzoic acid, propyl ester.

Sources

• Cheméo Relay (1.0)
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.