Chemical Properties of 2,6-Difluoro-3-methylbenzoic acid, 2-methylbutyl ester

InChI

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

InChI Key

GECDLUFFSQWEFF-UHFFFAOYSA-N

Formula

C13H16F2O2

SMILES

CCC(C)COC(=O)c1c(F)ccc(C)c1F

Molecular Weight¹

242.26

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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°	29.31	kJ/mol	Joback Calculated Property
IE	8.88	eV	Relay (1.0) Calculated Property
logPoct/wat	3.476		Crippen Calculated Property
McVol	181.250	ml/mol	McGowan Calculated Property
Inp	[1558.00; 1558.00]
Inp	1558.00		NIST
Inp	1558.00		NIST
Tboil	540.84	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, 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	[264.08; 585.15]	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			3.59720e+01
Coefficient B			9.56160e-01
Coefficient C			-4.54880e-04
Coefficient D			4.79000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	264.08	J/mol×K	273.00	Calculated Property
Cp,gas	319.43	J/mol×K	353.78	Calculated Property
Cp,gas	369.51	J/mol×K	434.56	Calculated Property
Cp,gas	414.47	J/mol×K	515.33	Calculated Property
Cp,gas	454.46	J/mol×K	596.11	Calculated Property
Cp,gas	489.63	J/mol×K	676.89	Calculated Property
Cp,gas	520.13	J/mol×K	757.67	Calculated Property
Cp,gas	546.12	J/mol×K	838.44	Calculated Property
Cp,gas	567.74	J/mol×K	919.22	Calculated Property
Cp,gas	585.15	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,6-Difluoro-3-methylbenzoic acid, 2-methylbutyl 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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