Chemical Properties of Carbamazepine (CAS 298-46-4)

InChI

InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)

InChI Key

FFGPTBGBLSHEPO-UHFFFAOYSA-N

Formula

C15H12N2O

SMILES

NC(=O)N1c2ccccc2C=Cc2ccccc21

Molecular Weight¹

236.27

CAS

298-46-4

Other Names

• 5-Carbamoyl-5H-Dibenz[b,f]azepine
• 5-Carbamoyl-5H-dibenzo(b,f)azepine
• 5-Carbamoyldibenzo(b,f)azepine
• 5-Carbamyl-5H-dibenzo(b,f)azepine
• 5-Carbamyldibenzo(b,f)azepine
• 5-Carbomoyl-5H-dibenzo(b,f)azepine
• 5H-Dibenz[b,f]azepine-5-carboxamide
• 5H-Dibenz[b,f]azepine-5-carboxamine
• 5H-dibenz[b,f]azepine-5-carboxamide (carbamazepine)
• Amizepin
• Biston
• Calepsin
• Carbamazepen
• Carbamezepine
• Carbatrol
• Carbazepine
• Carbelan
• Epitol
• Equetro
• Finlepsin
• G 32883
• Geigy 32883
• Iminostilbene-N-carboxamide
• Karbamazepin
• Lexin
• NSC 169864
• Neurotol
• Sirtal
• Stazepin
• Stazepine
• Tegretal
• Tegretol
• Telesmin
• Timonil

• 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_fusH : Enthalpy of fusion at a given temperature (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	0.6933		Relay (1.0) Calculated Property
ΔfG°	300.29	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	88.17	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	98.43	kJ/mol	Relay (1.0) Calculated Property
IE	7.69	eV	Relay (1.0) Calculated Property
log10WS	[-3.29; -3.08]
log10WS	-3.08		Aq. Solubility Prediction
log10WS	-3.29		Rytting (2005)
logPoct/wat	3.387		Crippen Calculated Property
McVol	181.060	ml/mol	McGowan Calculated Property
Pc	3897.61	kPa	Relay (1.0-beta) Calculated Property
Inp	[2259.00; 2397.40]
Inp	2310.00		NIST
Inp	2337.00		NIST
Inp	2285.00		NIST
Inp	2340.00		NIST
Inp	Outlier 2397.40		NIST
Inp	2296.00		NIST
Inp	2259.00		NIST
Inp	2259.00		NIST
Inp	2290.00		NIST
Inp	2275.00		NIST
Inp	2310.00		NIST
Inp	2270.00		NIST
Inp	2290.00		NIST
Inp	2290.00		NIST
Inp	2310.00		NIST
Inp	2270.00		NIST
Tboil	647.10	K	Relay (1.0) Calculated Property
Tc	1010.44	K	Relay (1.0) Calculated Property
Tfus	[463.74; 466.15]	K
Tfus	463.74	K	Aq. Solubility Prediction
Tfus	466.15	K	Solubility of Carbamazepine (Form III) in Different Solvents from (275 to 343) K
Vc	0.642	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Carbamazepine.

Mixtures

• Carbamazepine + Methyl Alcohol
• Carbamazepine + Ethanol
• 1-Propanol + Carbamazepine
• Carbamazepine + Isopropyl Alcohol
• Carbamazepine + 1-Butanol
• Carbamazepine + Tetrahydrofuran
• Carbamazepine + Saccharin + Methyl Alcohol
• Carbamazepine + Methyl Alcohol + Water
• Carbamazepine + Saccharin + Water
• Carbamazepine + Water
• Butanedioic acid + Carbamazepine + Acetone
• Butanedioic acid + Carbamazepine + Ethanol

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
• Solubility Determination for Carbamazepine and Saccharin in Methanol/Water Mixed Solvent: Basic Data for Design of Cocrystal Production by Antisolvent Crystallization
• Solid Liquid Phase Equilibrium and Phase Diagram for the Ternary Carbamazepine Succinic Acid Ethanol or Acetone System at (298.15 and 308.15) K
• Solubility of Carbamazepine (Form III) in Different Solvents from (275 to 343) K
• Aqueous Solubility Prediction Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.