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

InChI

InChI=1S/C13H16F2O2/c1-4-5-9(3)17-13(16)11-10(14)7-6-8(2)12(11)15/h6-7,9H,4-5H2,1-3H3

InChI Key

QCNOMFNXDSXBRC-UHFFFAOYSA-N

Formula

C13H16F2O2

SMILES

CCCC(C)OC(=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).
• 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°	27.72	kJ/mol	Joback Calculated Property
logPoct/wat	3.619		Crippen Calculated Property
McVol	181.250	ml/mol	McGowan Calculated Property
Inp	[1517.00; 1517.00]
Inp	1517.00		NIST
Inp	1517.00		NIST
Tboil	524.97	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, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[458.91; 533.24]	J/mol×K	[612.85; 804.91]
Cp,gas	458.91	J/mol×K	612.85	Joback Calculated Property
Cp,gas	473.01	J/mol×K	644.86	Joback Calculated Property
Cp,gas	486.42	J/mol×K	676.87	Joback Calculated Property
Cp,gas	499.14	J/mol×K	708.88	Joback Calculated Property
Cp,gas	511.18	J/mol×K	740.89	Joback Calculated Property
Cp,gas	522.54	J/mol×K	772.90	Joback Calculated Property
Cp,gas	533.24	J/mol×K	804.91	Joback Calculated Property

Similar Compounds

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