Chemical Properties of Benzeneethanamine, 4-methoxy-N,«alpha»-dimethyl- (CAS 22331-70-0)

InChI

InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3

InChI Key

UGFMBZYKVQSQFX-UHFFFAOYSA-N

Formula

C11H17NO

SMILES

CNC(C)Cc1ccc(OC)cc1

Molecular Weight¹

179.26

CAS

22331-70-0

Other Names

• Phenethylamine, N,«alpha»-dimethyl-4-methoxy-
• «alpha»-(4-Methoxyphenyl)-«beta»-methylaminopropane
• 1-(p-Methoxyphenyl)-2-methylaminopropane
• Phenethylamine, p-methoxy-N,«alpha»-dimethyl-
• 1-(4-Methoxyphenyl)-2-methylamino-propan
• 1-(4-Methoxyphenyl)-N-methyl-2-propanamine
• 1-(4-Methoxyphenyl)-2-methylamino-propane
• Methamphetamine, 4-methoxy
• p-Methoxymethamphetamine
• p-methoxy-N,«alpha»-dimethylphenethylamine

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	20.66	kJ/mol	Joback Calculated Property
IE	7.87	eV	Relay (1.0) Calculated Property
log10WS	-0.94		Relay (1.0) Calculated Property
logPoct/wat	1.846		Crippen Calculated Property
McVol	157.940	ml/mol	McGowan Calculated Property
Inp	[1445.00; 1482.70]
Inp	1482.70		NIST
Inp	1445.00		NIST
Inp	1482.70		NIST
Inp	1445.00		NIST
Tboil	531.50	K	Relay (1.0) Calculated Property
Tfus	316.05	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[215.40; 521.19]	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			-4.10900e+00
Coefficient B			9.29360e-01
Coefficient C			-4.79560e-04
Coefficient D			7.55000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	215.40	J/mol×K	273.00	Calculated Property
Cp,gas	268.00	J/mol×K	353.78	Calculated Property
Cp,gas	315.39	J/mol×K	434.56	Calculated Property
Cp,gas	357.80	J/mol×K	515.33	Calculated Property
Cp,gas	395.47	J/mol×K	596.11	Calculated Property
Cp,gas	428.66	J/mol×K	676.89	Calculated Property
Cp,gas	457.58	J/mol×K	757.67	Calculated Property
Cp,gas	482.48	J/mol×K	838.44	Calculated Property
Cp,gas	503.61	J/mol×K	919.22	Calculated Property
Cp,gas	521.19	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzeneethanamine, 4-methoxy-N,«alpha»-dimethyl-.

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.