Chemical Properties of 2,4-Difluorobenzoic acid, 3-methylbutyl ester

InChI

InChI=1S/C12H14F2O2/c1-8(2)5-6-16-12(15)10-4-3-9(13)7-11(10)14/h3-4,7-8H,5-6H2,1-2H3

InChI Key

YWAHVXJYTKBLDY-UHFFFAOYSA-N

Formula

C12H14F2O2

SMILES

CC(C)CCOC(=O)c1ccc(F)cc1F

Molecular Weight¹

228.24

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	27.11	kJ/mol	Joback Calculated Property
ΔvapH°	68.52	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.43		Relay (1.0) Calculated Property
logPoct/wat	3.168		Crippen Calculated Property
McVol	167.160	ml/mol	McGowan Calculated Property
Pc	2171.40	kPa	Joback Calculated Property
Inp	[1416.00; 1416.00]
Inp	1416.00		NIST
Inp	1416.00		NIST
Tboil	518.63	K	Relay (1.0) Calculated Property
Tc	715.60	K	Relay (1.0) Calculated Property
Tfus	251.12	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation 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	[240.31; 536.60]	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			2.25820e+01
Coefficient B			9.20640e-01
Coefficient C			-4.67520e-04
Coefficient D			6.09000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	240.31	J/mol×K	273.00	Calculated Property
Cp,gas	292.47	J/mol×K	353.78	Calculated Property
Cp,gas	339.36	J/mol×K	434.56	Calculated Property
Cp,gas	381.19	J/mol×K	515.33	Calculated Property
Cp,gas	418.15	J/mol×K	596.11	Calculated Property
Cp,gas	450.43	J/mol×K	676.89	Calculated Property
Cp,gas	478.22	J/mol×K	757.67	Calculated Property
Cp,gas	501.72	J/mol×K	838.44	Calculated Property
Cp,gas	521.12	J/mol×K	919.22	Calculated Property
Cp,gas	536.60	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,4-Difluorobenzoic acid, 3-methylbutyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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