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

InChI

InChI=1S/C15H20F2O2/c1-3-5-6-11(4-2)10-19-15(18)12-7-8-13(16)14(17)9-12/h7-9,11H,3-6,10H2,1-2H3

InChI Key

JWASMULRJNZYNO-UHFFFAOYSA-N

Formula

C15H20F2O2

SMILES

CCCCC(CC)COC(=O)c1ccc(F)c(F)c1

Molecular Weight¹

270.31

• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point 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°	34.88	kJ/mol	Joback Calculated Property
log10WS	-5.65		Relay (1.0) Calculated Property
logPoct/wat	4.338		Crippen Calculated Property
McVol	209.430	ml/mol	McGowan Calculated Property
Pc	1687.95	kPa	Joback Calculated Property
Inp	[1676.00; 1676.00]
Inp	1676.00		NIST
Inp	1676.00		NIST
Tboil	561.96	K	Relay (1.0) Calculated Property
Tfus	222.45	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[303.95; 691.38]	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			1.98550e+01
Coefficient B			1.20564e+00
Coefficient C			-6.30720e-04
Coefficient D			9.66000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	303.95	J/mol×K	273.00	Calculated Property
Cp,gas	371.72	J/mol×K	353.78	Calculated Property
Cp,gas	432.60	J/mol×K	434.56	Calculated Property
Cp,gas	486.88	J/mol×K	515.33	Calculated Property
Cp,gas	534.89	J/mol×K	596.11	Calculated Property
Cp,gas	576.92	J/mol×K	676.89	Calculated Property
Cp,gas	613.27	J/mol×K	757.67	Calculated Property
Cp,gas	644.27	J/mol×K	838.44	Calculated Property
Cp,gas	670.20	J/mol×K	919.22	Calculated Property
Cp,gas	691.38	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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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