Chemical Properties of Succinic acid, isobutyl 2-(trifluoromethyl)benzyl ester

InChI

InChI=1S/C16H19F3O4/c1-11(2)9-22-14(20)7-8-15(21)23-10-12-5-3-4-6-13(12)16(17,18)19/h3-6,11H,7-10H2,1-2H3

InChI Key

JGCUCVAGRSZHCG-UHFFFAOYSA-N

Formula

C16H19F3O4

SMILES

CC(C)COC(=O)CCC(=O)OCc1ccccc1C(F)(F)F

Molecular Weight¹

332.31

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1393.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.89	kJ/mol	Joback Calculated Property
ΔvapH°	81.40	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.01		Relay (1.0) Calculated Property
logPoct/wat	3.728		Crippen Calculated Property
McVol	232.730	ml/mol	McGowan Calculated Property
Pc	1554.90	kPa	Joback Calculated Property
Inp	[1875.00; 1875.00]
Inp	1875.00		NIST
Inp	1875.00		NIST
Tboil	583.50	K	Relay (1.0) Calculated Property
Tc	760.89	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 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	[345.69; 762.65]	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			1.16740e+01
Coefficient B			1.44294e+00
Coefficient C			-8.45760e-04
Coefficient D			1.53800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	345.69	J/mol×K	273.00	Calculated Property
Cp,gas	423.11	J/mol×K	353.78	Calculated Property
Cp,gas	491.62	J/mol×K	434.56	Calculated Property
Cp,gas	551.71	J/mol×K	515.33	Calculated Property
Cp,gas	603.87	J/mol×K	596.11	Calculated Property
Cp,gas	648.57	J/mol×K	676.89	Calculated Property
Cp,gas	686.32	J/mol×K	757.67	Calculated Property
Cp,gas	717.59	J/mol×K	838.44	Calculated Property
Cp,gas	742.87	J/mol×K	919.22	Calculated Property
Cp,gas	762.65	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, isobutyl 2-(trifluoromethyl)benzyl 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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