Chemical Properties of Carbamazepine, M(HO-ring), AC

InChI

InChI=1S/C17H14N2O3/c1-11(20)22-14-8-9-16-13(10-14)7-6-12-4-2-3-5-15(12)19(16)17(18)21/h2-10H,1H3,(H2,18,21)

InChI Key

HVAJMFMLCLSATN-UHFFFAOYSA-N

Formula

C17H14N2O3

SMILES

CC(=O)Oc1ccc2c(c1)C=Cc1ccccc1N2C(N)=O

Molecular Weight¹

294.30

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.8313		Relay (1.0) Calculated Property
ΔfG°	37.64	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-262.26	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	112.63	kJ/mol	Relay (1.0) Calculated Property
IE	7.44	eV	Relay (1.0) Calculated Property
log10WS	-3.98		Relay (1.0) Calculated Property
logPoct/wat	3.313		Crippen Calculated Property
McVol	216.680	ml/mol	McGowan Calculated Property
Pc	2705.05	kPa	Relay (1.0-beta) Calculated Property
Inp	[2450.00; 2450.00]
Inp	2450.00		NIST
Inp	2450.00		NIST
Tboil	685.82	K	Relay (1.0) Calculated Property
Tc	1037.70	K	Relay (1.0) Calculated Property
Tfus	455.38	K	Relay (1.0) Calculated Property
Vc	0.769	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Carbamazepine, M(HO-ring), AC.

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
• McGowan Method
• NIST Webbook

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