Chemical Properties of Benfluorex (CAS 23602-78-0)

InChI

InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3

InChI Key

CJAVTWRYCDNHSM-UHFFFAOYSA-N

Formula

C19H20F3NO2

SMILES

CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1

Molecular Weight¹

351.36

CAS

23602-78-0

Other Names

• Ethanol, 2-[[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]-, benzoate
• Ethanol, 2-(«alpha»-methyl-m-trifluoromethylphenethylamino)-, benzoate
• N-(2-Hydroxyethyl)-«alpha»-methyl-m-trifluoromethylphenethylamine benzoate
• 2-(«alpha»-Methyl-m-trifluoromethylphenethylamino)ethanol benzoate
• Phenethylamine, N-(2-hydroxyethyl)-«alpha»-methyl-m-trifluoromethyl-, benzoate
• 2-[[«alpha»-Methyl-m-(trifluoromethyl)phenethyl]amino]ethanol benzoate (ester)
• Minolip
• S-780
• SE-780
• Benfluramate
• N-(2-Benzoyloxyethyl)norfenfluramine

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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	0.7501		Relay (1.0) Calculated Property
ΔfG°	-404.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-860.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.85	kJ/mol	Joback Calculated Property
ΔvapH°	102.82	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	-3.60		Relay (1.0) Calculated Property
logPoct/wat	4.083		Crippen Calculated Property
McVol	253.780	ml/mol	McGowan Calculated Property
Pc	1674.16	kPa	Joback Calculated Property
Inp	[2160.00; 2160.00]
Inp	2160.00		NIST
Inp	2160.00		NIST
Tboil	652.60	K	Relay (1.0) Calculated Property
Tc	866.72	K	Relay (1.0) Calculated Property
Tfus	360.25	K	Relay (1.0) Calculated Property
Vc	0.907	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[762.74; 833.84]	J/mol×K	[813.06; 1025.30]
Cp,gas	762.74	J/mol×K	813.06	Joback Calculated Property
Cp,gas	777.13	J/mol×K	848.43	Joback Calculated Property
Cp,gas	790.41	J/mol×K	883.81	Joback Calculated Property
Cp,gas	802.65	J/mol×K	919.18	Joback Calculated Property
Cp,gas	813.92	J/mol×K	954.55	Joback Calculated Property
Cp,gas	824.29	J/mol×K	989.93	Joback Calculated Property
Cp,gas	833.84	J/mol×K	1025.30	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benfluorex.

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.