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=C/C(=O)OCCCc1ccccc1)C(F)(F)F

Molecular Weight¹

330.30

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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°	38.48	kJ/mol	Joback Calculated Property
logPoct/wat	3.213		Crippen Calculated Property
McVol	228.430	ml/mol	McGowan Calculated Property
Inp	[1854.00; 1854.00]
Inp	1854.00		NIST
Inp	1854.00		NIST
Tboil	593.06	K	Relay (1.0) Calculated Property
Tfus	313.36	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, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[641.34; 711.13]	J/mol×K	[707.10; 900.62]
Cp,gas	641.34	J/mol×K	707.10	Joback Calculated Property
Cp,gas	655.40	J/mol×K	739.35	Joback Calculated Property
Cp,gas	668.42	J/mol×K	771.61	Joback Calculated Property
Cp,gas	680.46	J/mol×K	803.86	Joback Calculated Property
Cp,gas	691.56	J/mol×K	836.12	Joback Calculated Property
Cp,gas	701.77	J/mol×K	868.37	Joback Calculated Property
Cp,gas	711.13	J/mol×K	900.62	Joback Calculated Property

Similar Compounds

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