Chemical Properties of 2,5-Difluorobenzoic acid, cyclohexyl ester

InChI

InChI=1S/C13H14F2O2/c14-9-6-7-12(15)11(8-9)13(16)17-10-4-2-1-3-5-10/h6-8,10H,1-5H2

InChI Key

NBIGHVXKIHZSDM-UHFFFAOYSA-N

Formula

C13H14F2O2

SMILES

O=C(OC1CCCCC1)c1cc(F)ccc1F

Molecular Weight¹

240.25

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-702.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.05	kJ/mol	Joback Calculated Property
ΔvapH°	77.50	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.454		Crippen Calculated Property
McVol	170.390	ml/mol	McGowan Calculated Property
Inp	[1621.00; 1621.00]
Inp	1621.00		NIST
Inp	1621.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[223.72; 572.73]	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			-4.22500e+01
Coefficient B			1.13180e+00
Coefficient C			-5.99720e-04
Coefficient D			8.29000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	223.72	J/mol×K	273.00	Calculated Property
Cp,gas	286.77	J/mol×K	353.78	Calculated Property
Cp,gas	343.13	J/mol×K	434.56	Calculated Property
Cp,gas	393.08	J/mol×K	515.33	Calculated Property
Cp,gas	436.88	J/mol×K	596.11	Calculated Property
Cp,gas	474.78	J/mol×K	676.89	Calculated Property
Cp,gas	507.06	J/mol×K	757.67	Calculated Property
Cp,gas	533.97	J/mol×K	838.44	Calculated Property
Cp,gas	555.77	J/mol×K	919.22	Calculated Property
Cp,gas	572.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Difluorobenzoic acid, cyclohexyl 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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