Chemical Properties of Ethanol, 2-[(phenylmethyl)amino]- (CAS 104-63-2)

InChI

InChI=1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2

InChI Key

XNIOWJUQPMKCIJ-UHFFFAOYSA-N

Formula

C9H13NO

SMILES

OCCNCc1ccccc1

Molecular Weight¹

151.21

CAS

104-63-2

Other Names

• (N-Benzylamino)ethanol
• 2-(Benzylamino)ethanol
• 2-benzylaminoethanol
• Benzylaminoethanol
• Benzylethanolamine
• Ethanol, 2-(benzylamino)-
• N-Benzyl-N-ethanolamine
• N-benzylethanolamine
• NSC 11271

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	-100.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.29	kJ/mol	Joback Calculated Property
ΔvapH°	74.50	kJ/mol	NIST
IE	8.71	eV	Relay (1.0) Calculated Property
log10WS	0.08		Relay (1.0) Calculated Property
logPoct/wat	0.768		Crippen Calculated Property
McVol	129.760	ml/mol	McGowan Calculated Property
Pc	3690.97	kPa	Joback Calculated Property
Inp	[1349.00; 1349.00]
Inp	1349.00		NIST
Inp	1349.00		NIST
Tboil	551.26	K	Relay (1.0) Calculated Property
Tc	756.58	K	Relay (1.0) Calculated Property
Tfus	243.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	71.70	kJ/mol	328.00	NIST
Pvap	[7.82e-04; 0.24]	kPa	[292.82; 362.91]
Pvap	7.82e-04	kPa	292.82	Experimental vapor pressures of 1,2-bis(dimethylamino)ethane, 1-methylmorpholine, 1,2-bis(2-aminoethoxy)ethane and N-benzylethanolamine between 273.18 and 364.97K
Pvap	5.20e-03	kPa	312.85	Experimental vapor pressures of 1,2-bis(dimethylamino)ethane, 1-methylmorpholine, 1,2-bis(2-aminoethoxy)ethane and N-benzylethanolamine between 273.18 and 364.97K
Pvap	0.03	kPa	332.88	Experimental vapor pressures of 1,2-bis(dimethylamino)ethane, 1-methylmorpholine, 1,2-bis(2-aminoethoxy)ethane and N-benzylethanolamine between 273.18 and 364.97K
Pvap	0.03	kPa	332.89	Experimental vapor pressures of 1,2-bis(dimethylamino)ethane, 1-methylmorpholine, 1,2-bis(2-aminoethoxy)ethane and N-benzylethanolamine between 273.18 and 364.97K
Pvap	0.11	kPa	352.92	Experimental vapor pressures of 1,2-bis(dimethylamino)ethane, 1-methylmorpholine, 1,2-bis(2-aminoethoxy)ethane and N-benzylethanolamine between 273.18 and 364.97K
Pvap	0.24	kPa	362.91	Experimental vapor pressures of 1,2-bis(dimethylamino)ethane, 1-methylmorpholine, 1,2-bis(2-aminoethoxy)ethane and N-benzylethanolamine between 273.18 and 364.97K
Pvap	0.23	kPa	362.91	Experimental vapor pressures of 1,2-bis(dimethylamino)ethane, 1-methylmorpholine, 1,2-bis(2-aminoethoxy)ethane and N-benzylethanolamine between 273.18 and 364.97K

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[167.83; 420.68]	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			-3.51170e+01
Coefficient B			8.90100e-01
Coefficient C			-5.76000e-04
Coefficient D			1.41700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	167.83	J/mol×K	273.00	Calculated Property
Cp,gas	213.96	J/mol×K	353.78	Calculated Property
Cp,gas	254.54	J/mol×K	434.56	Calculated Property
Cp,gas	290.01	J/mol×K	515.33	Calculated Property
Cp,gas	320.82	J/mol×K	596.11	Calculated Property
Cp,gas	347.42	J/mol×K	676.89	Calculated Property
Cp,gas	370.26	J/mol×K	757.67	Calculated Property
Cp,gas	389.78	J/mol×K	838.44	Calculated Property
Cp,gas	406.44	J/mol×K	919.22	Calculated Property
Cp,gas	420.68	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethanol, 2-[(phenylmethyl)amino]-.

Mixtures

• Ethanol, 2-[(phenylmethyl)amino]- + Water

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Experimental vapor pressures of 1,2-bis(dimethylamino)ethane, 1-methylmorpholine, 1,2-bis(2-aminoethoxy)ethane and N-benzylethanolamine between 273.18 and 364.97K
• Investigation of the isothermal (vapour + liquid) equilibria of aqueous 2-amino-2-methyl-1-propanol (AMP), N-benzylethanolamine, or 3-dimethylamino-1-propanol solutions at several temperatures
• Joback Method
• McGowan Method
• NIST Webbook

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