Chemical Properties of Benzenemethanol, «alpha»-[1-(ethylmethylamino)ethyl]-, [R-(R*,S*)]- (CAS 48141-64-6)

InChI

InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t10-,12-/m0/s1

InChI Key

IRVLBORJKFZWMI-JQWIXIFHSA-N

Formula

C12H19NO

SMILES

CCN(C)C(C)C(O)c1ccccc1

Molecular Weight¹

193.29

CAS

48141-64-6

Other Names

• Etafedrine
• Benzenemethanol, «alpha»-[(1S)-1-(ethylmethylamino)ethyl]-, («alpha»R)-
• Etaphedrine
• (-)-Etafedrine
• [R-(R*,S*)]-«alpha»-[1-(ethylmethylamino)ethyl]benzyl alcohol

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5951		Relay (1.0) Calculated Property
ΔfH°gas	-147.33	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.94	kJ/mol	Joback Calculated Property
ΔvapH°	79.55	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-0.40		Relay (1.0) Calculated Property
logPoct/wat	2.060		Crippen Calculated Property
McVol	172.030	ml/mol	McGowan Calculated Property
Pc	2676.31	kPa	Joback Calculated Property
Inp	[1460.00; 1519.00]
Inp	1476.00		NIST
Inp	1460.00		NIST
Inp	1519.00		NIST
Inp	1460.00		NIST
I	[2093.00; 2093.00]
I	2093.00		NIST
I	2093.00		NIST
Tboil	522.77	K	Relay (1.0) Calculated Property
Tc	749.27	K	Relay (1.0) Calculated Property
Tfus	334.77	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[230.17; 577.67]	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			-5.06890e+01
Coefficient B			1.23466e+00
Coefficient C			-8.09600e-04
Coefficient D			2.03300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	230.17	J/mol×K	273.00	Calculated Property
Cp,gas	293.78	J/mol×K	353.78	Calculated Property
Cp,gas	349.64	J/mol×K	434.56	Calculated Property
Cp,gas	398.39	J/mol×K	515.33	Calculated Property
Cp,gas	440.68	J/mol×K	596.11	Calculated Property
Cp,gas	477.15	J/mol×K	676.89	Calculated Property
Cp,gas	508.44	J/mol×K	757.67	Calculated Property
Cp,gas	535.19	J/mol×K	838.44	Calculated Property
Cp,gas	558.06	J/mol×K	919.22	Calculated Property
Cp,gas	577.67	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzenemethanol, «alpha»-[1-(ethylmethylamino)ethyl]-, [R-(R*,S*)]-.

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.
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