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

InChI

InChI=1S/C16H19F3O4/c1-2-3-10-22-14(20)8-9-15(21)23-11-12-6-4-5-7-13(12)16(17,18)19/h4-7H,2-3,8-11H2,1H3

InChI Key

PNECDFKTDMXBJV-UHFFFAOYSA-N

Formula

C16H19F3O4

SMILES

CCCCOC(=O)CCC(=O)OCc1ccccc1C(F)(F)F

Molecular Weight¹

332.31

• ω : Acentric Factor.
• 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).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7944		Relay (1.0) Calculated Property
ΔfH°gas	-1375.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.41	kJ/mol	Joback Calculated Property
ΔvapH°	84.07	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.05		Relay (1.0) Calculated Property
logPoct/wat	3.872		Crippen Calculated Property
McVol	232.730	ml/mol	McGowan Calculated Property
Pc	1545.13	kPa	Joback Calculated Property
Inp	[1919.00; 1919.00]
Inp	1919.00		NIST
Inp	1919.00		NIST
Tboil	585.84	K	Relay (1.0) Calculated Property
Tc	762.82	K	Relay (1.0) Calculated Property
Tfus	279.37	K	Relay (1.0) Calculated Property
Vc	0.863	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[346.01; 762.12]	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			1.33560e+01
Coefficient B			1.43702e+00
Coefficient C			-8.42560e-04
Coefficient D			1.54300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	346.01	J/mol×K	273.00	Calculated Property
Cp,gas	423.12	J/mol×K	353.78	Calculated Property
Cp,gas	491.38	J/mol×K	434.56	Calculated Property
Cp,gas	551.26	J/mol×K	515.33	Calculated Property
Cp,gas	603.26	J/mol×K	596.11	Calculated Property
Cp,gas	647.87	J/mol×K	676.89	Calculated Property
Cp,gas	685.57	J/mol×K	757.67	Calculated Property
Cp,gas	716.85	J/mol×K	838.44	Calculated Property
Cp,gas	742.21	J/mol×K	919.22	Calculated Property
Cp,gas	762.12	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, butyl 2-(trifluoromethyl)benzyl ester.

Sources

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

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