Chemical Properties of N-Benzylamphetamine (CAS 57378-23-1)

InChI

InChI=1S/C16H19N/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3

InChI Key

JLCDKDGHTWGGQM-UHFFFAOYSA-N

Formula

C16H19N

SMILES

CC(Cc1ccccc1)NCc1ccccc1

Molecular Weight¹

225.33

CAS

57378-23-1

Other Names

• Benzylamphetamine

• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5055		Relay (1.0) Calculated Property
ΔfH°gas	159.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.85	kJ/mol	Joback Calculated Property
ΔvapH°	90.26	kJ/mol	Relay (1.0) Calculated Property
IE	8.30	eV	Relay (1.0) Calculated Property
log10WS	-2.20		Relay (1.0) Calculated Property
logPoct/wat	3.407		Crippen Calculated Property
McVol	198.760	ml/mol	McGowan Calculated Property
Pc	2331.52	kPa	Joback Calculated Property
Inp	[1784.00; 1784.00]
Inp	1784.00		NIST
Inp	1784.00		NIST
Inp	1784.00		NIST
I	[2390.00; 2390.00]
I	2390.00		NIST
I	2390.00		NIST
I	2390.00		NIST
Tboil	593.15	K	Relay (1.0) Calculated Property
Tc	824.72	K	Relay (1.0) Calculated Property
Tfus	306.13	K	Relay (1.0) Calculated Property
Vc	0.719	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[246.26; 645.16]	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			-8.23580e+01
Coefficient B			1.44812e+00
Coefficient C			-9.60800e-04
Coefficient D			2.40200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	246.26	J/mol×K	273.00	Calculated Property
Cp,gas	320.34	J/mol×K	353.78	Calculated Property
Cp,gas	385.21	J/mol×K	434.56	Calculated Property
Cp,gas	441.62	J/mol×K	515.33	Calculated Property
Cp,gas	490.34	J/mol×K	596.11	Calculated Property
Cp,gas	532.14	J/mol×K	676.89	Calculated Property
Cp,gas	567.75	J/mol×K	757.67	Calculated Property
Cp,gas	597.96	J/mol×K	838.44	Calculated Property
Cp,gas	623.51	J/mol×K	919.22	Calculated Property
Cp,gas	645.16	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to N-Benzylamphetamine.

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