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

InChI

InChI=1S/C13H16F2O2/c1-9(2)4-3-7-17-13(16)11-8-10(14)5-6-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3

InChI Key

NRGBAZSTVYYOMM-UHFFFAOYSA-N

Formula

C13H16F2O2

SMILES

CC(C)CCCOC(=O)c1cc(F)ccc1F

Molecular Weight¹

242.27

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• 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°	29.70	kJ/mol	Joback Calculated Property
log10WS	-4.89		Relay (1.0) Calculated Property
logPoct/wat	3.558		Crippen Calculated Property
McVol	181.250	ml/mol	McGowan Calculated Property
Inp	[1528.00; 1528.00]
Inp	1528.00		NIST
Inp	1528.00		NIST
Tboil	536.10	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, 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	[261.53; 588.19]	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			2.16730e+01
Coefficient B			1.01564e+00
Coefficient C			-5.21920e-04
Coefficient D			7.28000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	261.53	J/mol×K	273.00	Calculated Property
Cp,gas	318.88	J/mol×K	353.78	Calculated Property
Cp,gas	370.44	J/mol×K	434.56	Calculated Property
Cp,gas	416.42	J/mol×K	515.33	Calculated Property
Cp,gas	457.06	J/mol×K	596.11	Calculated Property
Cp,gas	492.59	J/mol×K	676.89	Calculated Property
Cp,gas	523.24	J/mol×K	757.67	Calculated Property
Cp,gas	549.24	J/mol×K	838.44	Calculated Property
Cp,gas	570.81	J/mol×K	919.22	Calculated Property
Cp,gas	588.19	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Difluorobenzoic acid, isohexyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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