Chemical Properties of Bamipine, N-desalkyl, hydroxy, acetylated

InChI

InChI=1S/C17H17NO3/c1-13(19)18(12-15-6-4-3-5-7-15)16-8-10-17(11-9-16)21-14(2)20/h3-11H,12H2,1-2H3

InChI Key

WICIDZZWMSJMKS-UHFFFAOYSA-N

Formula

C17H17NO3

SMILES

CC(=O)Oc1ccc(N(Cc2ccccc2)C(C)=O)cc1

Molecular Weight¹

283.32

• 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).
• 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
ΔfH°gas	-340.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.47	kJ/mol	Joback Calculated Property
ΔvapH°	98.85	kJ/mol	Relay (1.0) Calculated Property
IE	7.96	eV	Relay (1.0) Calculated Property
logPoct/wat	3.165		Crippen Calculated Property
McVol	221.860	ml/mol	McGowan Calculated Property
Inp	[2340.00; 2340.00]
Inp	2340.00		NIST
Inp	2340.00		NIST
Tboil	647.88	K	Relay (1.0) Calculated Property
Tfus	362.61	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[286.92; 691.44]	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			-4.39990e+01
Coefficient B			1.44264e+00
Coefficient C			-8.95660e-04
Coefficient D			1.88460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	286.92	J/mol×K	273.00	Calculated Property
Cp,gas	362.62	J/mol×K	353.78	Calculated Property
Cp,gas	429.24	J/mol×K	434.56	Calculated Property
Cp,gas	487.37	J/mol×K	515.33	Calculated Property
Cp,gas	537.62	J/mol×K	596.11	Calculated Property
Cp,gas	580.58	J/mol×K	676.89	Calculated Property
Cp,gas	616.85	J/mol×K	757.67	Calculated Property
Cp,gas	647.02	J/mol×K	838.44	Calculated Property
Cp,gas	671.68	J/mol×K	919.22	Calculated Property
Cp,gas	691.44	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Bamipine, N-desalkyl, hydroxy, acetylated.

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.