Chemical Properties of Buphedrone (CAS 408332-79-6)

InChI

InChI=1S/C11H15NO/c1-3-10(12-2)11(13)9-7-5-4-6-8-9/h4-8,10,12H,3H2,1-2H3

InChI Key

DDPMGIMJSRUULN-UHFFFAOYSA-N

Formula

C11H15NO

SMILES

CCC(NC)C(=O)c1ccccc1

Molecular Weight¹

177.24

CAS

408332-79-6

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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.
• 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	0.4858		Relay (1.0) Calculated Property
ΔfG°	112.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-75.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.46	kJ/mol	Joback Calculated Property
ΔvapH°	73.38	kJ/mol	Relay (1.0) Calculated Property
IE	8.38	eV	Relay (1.0) Calculated Property
log10WS	-1.21		Relay (1.0) Calculated Property
logPoct/wat	1.867		Crippen Calculated Property
McVol	153.640	ml/mol	McGowan Calculated Property
Pc	2893.62	kPa	Joback Calculated Property
Inp	[1427.60; 1427.60]
Inp	1427.60		NIST
Inp	1427.60		NIST
Tboil	532.72	K	Relay (1.0) Calculated Property
Tc	750.63	K	Relay (1.0) Calculated Property
Tfus	340.65	K	Relay (1.0) Calculated Property
Vc	0.539	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[198.37; 494.75]	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			-3.65490e+01
Coefficient B			1.02404e+00
Coefficient C			-6.38900e-04
Coefficient D			1.46160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	198.37	J/mol×K	273.00	Calculated Property
Cp,gas	252.24	J/mol×K	353.78	Calculated Property
Cp,gas	299.80	J/mol×K	434.56	Calculated Property
Cp,gas	341.50	J/mol×K	515.33	Calculated Property
Cp,gas	377.82	J/mol×K	596.11	Calculated Property
Cp,gas	409.21	J/mol×K	676.89	Calculated Property
Cp,gas	436.14	J/mol×K	757.67	Calculated Property
Cp,gas	459.06	J/mol×K	838.44	Calculated Property
Cp,gas	478.44	J/mol×K	919.22	Calculated Property
Cp,gas	494.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Buphedrone.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.