Chemical Properties of Isophthalic acid, 3,5-difluorophenyl isohexyl ester

InChI

InChI=1S/C20H20F2O4/c1-13(2)5-4-8-25-19(23)14-6-3-7-15(9-14)20(24)26-18-11-16(21)10-17(22)12-18/h3,6-7,9-13H,4-5,8H2,1-2H3

InChI Key

YAMMGDWPWBWKFV-UHFFFAOYSA-N

Formula

C20H20F2O4

SMILES

CC(C)CCCOC(=O)c1cccc(C(=O)Oc2cc(F)cc(F)c2)c1

Molecular Weight¹

362.37

• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	45.85	kJ/mol	Joback Calculated Property
log10WS	-6.49		Relay (1.0) Calculated Property
logPoct/wat	4.777		Crippen Calculated Property
McVol	263.560	ml/mol	McGowan Calculated Property
Inp	[2515.00; 2515.00]
Inp	2515.00		NIST
Inp	2515.00		NIST
Tboil	648.93	K	Relay (1.0) Calculated Property
Tfus	313.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[371.65; 835.87]	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			2.11130e+01
Coefficient B			1.48744e+00
Coefficient C			-7.72280e-04
Coefficient D			9.96000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	371.65	J/mol×K	273.00	Calculated Property
Cp,gas	455.09	J/mol×K	353.78	Calculated Property
Cp,gas	529.83	J/mol×K	434.56	Calculated Property
Cp,gas	596.18	J/mol×K	515.33	Calculated Property
Cp,gas	654.46	J/mol×K	596.11	Calculated Property
Cp,gas	704.99	J/mol×K	676.89	Calculated Property
Cp,gas	748.08	J/mol×K	757.67	Calculated Property
Cp,gas	784.05	J/mol×K	838.44	Calculated Property
Cp,gas	813.21	J/mol×K	919.22	Calculated Property
Cp,gas	835.87	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3,5-difluorophenyl isohexyl 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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