Chemical Properties of Benactyzine (CAS 302-40-9)

InChI

InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3

InChI Key

IVQOFBKHQCTVQV-UHFFFAOYSA-N

Formula

C20H25NO3

SMILES

CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1

Molecular Weight¹

327.42

CAS

302-40-9

Other Names

• Benzeneacetic acid, «alpha»-hydroxy-«alpha»-phenyl-, 2-(diethylamino)ethyl ester
• Benzilic acid, 2-(diethylamino)ethyl ester
• Benactyzin
• Benactizina
• Benzilic acid «beta»-diethylaminoethyl ester
• Diazil
• Diethylaminoethyl benzilate
• «beta»-Diethylaminoethyl benzilate
• 2-(Diethylamino)ethyl benzilate
• 2-(Diethylamino)ethyl diphenylglycolate
• Diphenylglycolic acid 2-(diethylamino)ethyl ester
• «alpha»-Hydroxy-«alpha»-phenylbenzeneacetic acid 2-(diethylamino)ethyl ester
• 2-Diethylaminoethyl benizilate
• Diethyl(2-hydroxyethyl)amine benzilate
• Benactizine

• 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	0.8977		Relay (1.0) Calculated Property
ΔfG°	85.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-366.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.12	kJ/mol	Joback Calculated Property
ΔvapH°	95.70	kJ/mol	Relay (1.0) Calculated Property
IE	7.98	eV	Relay (1.0) Calculated Property
log10WS	-2.70		Relay (1.0) Calculated Property
logPoct/wat	2.808		Crippen Calculated Property
McVol	268.430	ml/mol	McGowan Calculated Property
Pc	1856.31	kPa	Joback Calculated Property
Inp	[2230.00; 2285.00]
Inp	2249.00		NIST
Inp	2249.00		NIST
Inp	2235.00		NIST
Inp	2230.00		NIST
Inp	2248.00		NIST
Inp	2250.00		NIST
Inp	Outlier 2285.00		NIST
Inp	2235.00		NIST
Inp	2248.00		NIST
Inp	2248.00		NIST
Tboil	635.20	K	Relay (1.0) Calculated Property
Tc	903.81	K	Relay (1.0) Calculated Property
Tfus	313.17	K	Relay (1.0) Calculated Property
Vc	0.950	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[840.21; 909.80]	J/mol×K	[888.04; 1105.29]
Cp,gas	840.21	J/mol×K	888.04	Joback Calculated Property
Cp,gas	854.04	J/mol×K	924.25	Joback Calculated Property
Cp,gas	866.85	J/mol×K	960.46	Joback Calculated Property
Cp,gas	878.73	J/mol×K	996.67	Joback Calculated Property
Cp,gas	889.79	J/mol×K	1032.88	Joback Calculated Property
Cp,gas	900.12	J/mol×K	1069.08	Joback Calculated Property
Cp,gas	909.80	J/mol×K	1105.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benactyzine.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.