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

InChI

InChI=1S/C11H12F2O2/c1-7(2)6-15-11(14)9-5-8(12)3-4-10(9)13/h3-5,7H,6H2,1-2H3

InChI Key

JRRNGJIPVLPHJM-UHFFFAOYSA-N

Formula

C11H12F2O2

SMILES

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

Molecular Weight¹

214.21

• 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°	24.52	kJ/mol	Joback Calculated Property
log10WS	-3.96		Relay (1.0) Calculated Property
logPoct/wat	2.778		Crippen Calculated Property
McVol	153.070	ml/mol	McGowan Calculated Property
Inp	[1294.00; 1294.00]
Inp	1294.00		NIST
Inp	1294.00		NIST
Tboil	507.89	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	[219.10; 485.01]	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			2.34910e+01
Coefficient B			8.25640e-01
Coefficient C			-4.13120e-04
Coefficient D			4.90000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.10	J/mol×K	273.00	Calculated Property
Cp,gas	266.05	J/mol×K	353.78	Calculated Property
Cp,gas	308.29	J/mol×K	434.56	Calculated Property
Cp,gas	345.97	J/mol×K	515.33	Calculated Property
Cp,gas	379.24	J/mol×K	596.11	Calculated Property
Cp,gas	408.27	J/mol×K	676.89	Calculated Property
Cp,gas	433.21	J/mol×K	757.67	Calculated Property
Cp,gas	454.21	J/mol×K	838.44	Calculated Property
Cp,gas	471.42	J/mol×K	919.22	Calculated Property
Cp,gas	485.01	J/mol×K	1000.00	Calculated Property

Similar Compounds

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