Chemical Properties of Etilefrine (CAS 709-55-7)

InChI

InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3

InChI Key

SQVIAVUSQAWMKL-UHFFFAOYSA-N

Formula

C10H15NO2

SMILES

CCNCC(O)c1cccc(O)c1

Molecular Weight¹

181.23

CAS

709-55-7

Other Names

• (.+/-.)-Etilefrin
• (.+/-.)-Etilefrine
• 1-(3'-Hydroxyphenyl)-2-ethylaminoethanol
• 1-(3-Hydroxyphenyl)-2-(ethylamino)ethanol
• Benzenemethanol, «alpha»-[(ethylamino)methyl]-3-hydroxy-
• Benzyl alcohol, «alpha»-((ethylamino)methyl)-m-hydroxy-
• Effortil
• Ethyl noradrianol
• Ethyladrianol
• Ethylphenylephrine
• Etiladrianol
• Etilefrin
• N-Ethylnorphenylephrine
• Racemic etilefrine
• S 40032
• S 40032-7
• m-Hydroxyphenylethanolethylamine
• «alpha»-((Ethylamino)methyl)-m-hydroxybenzyl alcohol

• 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).
• 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_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
ΔfH°gas	-293.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.14	kJ/mol	Joback Calculated Property
ΔvapH°	106.80	kJ/mol	Relay (1.0) Calculated Property
log10WS	0.32		Relay (1.0) Calculated Property
logPoct/wat	1.035		Crippen Calculated Property
McVol	149.720	ml/mol	McGowan Calculated Property
Inp	[1685.00; 1685.00]
Inp	1685.00		NIST
Inp	1685.00		NIST
Tboil	566.53	K	Relay (1.0) Calculated Property
Tc	793.35	K	Relay (1.0) Calculated Property
Tfus	393.36	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, 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	[205.62; 495.23]	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			-4.66280e+01
Coefficient B			1.14562e+00
Coefficient C			-8.89960e-04
Coefficient D			2.86200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	205.62	J/mol×K	273.00	Calculated Property
Cp,gas	259.95	J/mol×K	353.78	Calculated Property
Cp,gas	306.63	J/mol×K	434.56	Calculated Property
Cp,gas	346.57	J/mol×K	515.33	Calculated Property
Cp,gas	380.67	J/mol×K	596.11	Calculated Property
Cp,gas	409.83	J/mol×K	676.89	Calculated Property
Cp,gas	434.96	J/mol×K	757.67	Calculated Property
Cp,gas	456.97	J/mol×K	838.44	Calculated Property
Cp,gas	476.76	J/mol×K	919.22	Calculated Property
Cp,gas	495.23	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Etilefrine.

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.
These property values are available through the Cheméo API. A free account gives you an access key.