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

InChI

InChI=1S/C12H14F2O2/c1-7(2)6-16-12(15)10-9(13)5-4-8(3)11(10)14/h4-5,7H,6H2,1-3H3

InChI Key

ZFCUZWIAYRXTCL-UHFFFAOYSA-N

Formula

C12H14F2O2

SMILES

Cc1ccc(F)c(C(=O)OCC(C)C)c1F

Molecular Weight¹

228.24

• 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°	26.72	kJ/mol	Joback Calculated Property
log10WS	-4.31		Relay (1.0) Calculated Property
logPoct/wat	3.086		Crippen Calculated Property
McVol	167.160	ml/mol	McGowan Calculated Property
Inp	[1454.00; 1454.00]
Inp	1454.00		NIST
Inp	1454.00		NIST
Tboil	526.07	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[405.22; 477.15]	J/mol×K	[572.10; 764.14]
Cp,gas	405.22	J/mol×K	572.10	Joback Calculated Property
Cp,gas	418.90	J/mol×K	604.11	Joback Calculated Property
Cp,gas	431.89	J/mol×K	636.11	Joback Calculated Property
Cp,gas	444.21	J/mol×K	668.12	Joback Calculated Property
Cp,gas	455.85	J/mol×K	700.13	Joback Calculated Property
Cp,gas	466.83	J/mol×K	732.13	Joback Calculated Property
Cp,gas	477.15	J/mol×K	764.14	Joback Calculated Property

Similar Compounds

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