Chemical Properties of Succinic acid, 3-fluorobenzyl isobutyl ester

InChI

InChI=1S/C15H19FO4/c1-11(2)9-19-14(17)6-7-15(18)20-10-12-4-3-5-13(16)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3

InChI Key

DAESUBIWTYUADX-UHFFFAOYSA-N

Formula

C15H19FO4

SMILES

CC(C)COC(=O)CCC(=O)OCc1cccc(F)c1

Molecular Weight¹

282.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-933.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.55	kJ/mol	Joback Calculated Property
ΔvapH°	83.53	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.848		Crippen Calculated Property
McVol	215.100	ml/mol	McGowan Calculated Property
Pc	1781.84	kPa	Joback Calculated Property
Inp	[1889.00; 1889.00]
Inp	1889.00		NIST
Inp	1889.00		NIST
Tboil	580.49	K	Relay (1.0) Calculated Property
Tc	772.34	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Volume, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[309.54; 695.45]	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			2.48740e+01
Coefficient B			1.19854e+00
Coefficient C			-5.86760e-04
Coefficient D			5.88000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	309.54	J/mol×K	273.00	Calculated Property
Cp,gas	378.06	J/mol×K	353.78	Calculated Property
Cp,gas	439.73	J/mol×K	434.56	Calculated Property
Cp,gas	494.74	J/mol×K	515.33	Calculated Property
Cp,gas	543.29	J/mol×K	596.11	Calculated Property
Cp,gas	585.55	J/mol×K	676.89	Calculated Property
Cp,gas	621.71	J/mol×K	757.67	Calculated Property
Cp,gas	651.96	J/mol×K	838.44	Calculated Property
Cp,gas	676.48	J/mol×K	919.22	Calculated Property
Cp,gas	695.45	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, 3-fluorobenzyl isobutyl 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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