Chemical Properties of Fumaric acid, 3-phenylpropyl 1,1,1-trifluoroprop-2-yl ester

InChI

InChI=1S/C16H17F3O4/c1-12(16(17,18)19)23-15(21)10-9-14(20)22-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3/b10-9+

InChI Key

GNTNPFWTCQLNFZ-MDZDMXLPSA-N

Formula

C16H17F3O4

SMILES

CC(OC(=O)C=CC(=O)OCCCc1ccccc1)C(F)(F)F

Molecular Weight¹

330.30

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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
ΔfG°	-775.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-1111.78	kJ/mol	Joback Calculated Property
ΔfusH°	35.32	kJ/mol	Joback Calculated Property
ΔvapH°	67.62	kJ/mol	Joback Calculated Property
log10WS	-3.98		Crippen Calculated Property
logPoct/wat	3.213		Crippen Calculated Property
McVol	228.430	ml/mol	McGowan Calculated Property
Pc	1755.07	kPa	Joback Calculated Property
Inp	[1854.00; 1854.00]
Inp	1854.00		NIST
Inp	1854.00		NIST
Tboil	743.04	K	Joback Calculated Property
Tc	940.90	K	Joback Calculated Property
Tfus	424.93	K	Joback Calculated Property
Vc	0.888	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[650.97; 719.01]	J/mol×K	[743.04; 940.90]
Cp,gas	650.97	J/mol×K	743.04	Joback Calculated Property
Cp,gas	664.50	J/mol×K	776.02	Joback Calculated Property
Cp,gas	677.10	J/mol×K	808.99	Joback Calculated Property
Cp,gas	688.80	J/mol×K	841.97	Joback Calculated Property
Cp,gas	699.66	J/mol×K	874.95	Joback Calculated Property
Cp,gas	709.71	J/mol×K	907.92	Joback Calculated Property
Cp,gas	719.01	J/mol×K	940.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 3-phenylpropyl 1,1,1-trifluoroprop-2-yl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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