Chemical Properties of Proadifen (CAS 302-33-0)

InChI

InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3

InChI Key

SNTQPLDRUZOSDP-UHFFFAOYSA-N

Formula

C23H31NO2

SMILES

CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1

Molecular Weight¹

353.50

CAS

302-33-0

Other Names

• Acetic acid, propyldiphenyl-, 2-(diethylamino)ethyl ester
• BCTB
• Benzeneacetic acid, «alpha»-phenyl-«alpha»-propyl-, 2-(diethylamino)ethyl ester
• 2-Diethylaminoethyl-2,2-diphenylvalerate
• 2-Diethylaminoethyl propyldiphenylacetate
• HL 8727
• Valeric acid, 2,2-diphenyl-, 2-(diethylamino)ethyl ester
• 2,2-Diphenylvaleric acid 2-(diethylamino)ethyl ester
• AV 54315
• Ethyl aprofen
• SKF-525-A
• SK-525-A

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	43.38	kJ/mol	Joback Calculated Property
log10WS	-4.44		Relay (1.0) Calculated Property
logPoct/wat	4.658		Crippen Calculated Property
McVol	304.830	ml/mol	McGowan Calculated Property
Inp	[2326.00; 2326.00]
Inp	2326.00		NIST
Inp	2326.00		NIST
Tfus	336.15	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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 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	[409.27; 1016.48]	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			-9.55840e+01
Coefficient B			2.22596e+00
Coefficient C			-1.47960e-03
Coefficient D			3.65700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	409.27	J/mol×K	273.00	Calculated Property
Cp,gas	522.92	J/mol×K	353.78	Calculated Property
Cp,gas	622.32	J/mol×K	434.56	Calculated Property
Cp,gas	708.64	J/mol×K	515.33	Calculated Property
Cp,gas	783.03	J/mol×K	596.11	Calculated Property
Cp,gas	846.64	J/mol×K	676.89	Calculated Property
Cp,gas	900.63	J/mol×K	757.67	Calculated Property
Cp,gas	946.17	J/mol×K	838.44	Calculated Property
Cp,gas	984.40	J/mol×K	919.22	Calculated Property
Cp,gas	1016.48	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Proadifen.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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