Chemical Properties of Niacinamide (CAS 98-92-0)

InChI

InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

InChI Key

DFPAKSUCGFBDDF-UHFFFAOYSA-N

Formula

C6H6N2O

SMILES

N=C(O)c1cccnc1

Molecular Weight¹

122.12

CAS

98-92-0

Other Names

• 3-(Aminocarbonyl)pyridine
• 3-Amidopyridine
• 3-Carbamoylpyridine
• 3-Pyridinecarboxylic acid amide
• 3-pyridinecarboxamide
• Acid amide
• Amid kyseliny nikotinove
• Amide PP
• Aminicotin
• Amixicotyn
• Amnicotin
• Austrovit PP
• Benicot
• Delonin Amide
• Dipegyl
• Dipigyl
• Endobion
• Factor PP
• Hansamid
• Inovitan PP
• NAM
• Nandervit-N
• Niacevit
• Niamide
• Niavit PP
• Nicamide
• Nicamina
• Nicamindon
• Nicasir
• Nicobion
• Nicofort
• Nicogen
• Nicomidol
• Nicosan 2
• Nicosylamide
• Nicota
• Nicotamide
• Nicotilamide
• Nicotililamido
• Nicotine acid amide
• Nicotinic amide
• Nicotinsaureamid
• Nicotol
• Nicotylamide
• Nicovel
• Nicovit
• Nicovitina
• Nicovitol
• Nicozymin
• Nictoamide
• Niko-tamin
• Nikotinamid
• Nikotinsaeureamid
• Niocinamide
• Niozymin
• PP-Faktor
• Papulex
• Pelmin
• Pelmine
• Pelonin Amide
• Pyridine, 3-carbamoyl-
• Pyridine-3-carboxylic acid amide
• Savacotyl
• Vi-Nicotyl
• Vi-noctyl
• Vitamin B
• Vitamin B3
• Vitamin PP
• Witamina PP
• b-Pyridinecarboxamide
• nicotinamide
• nicotinic acid amide
• «beta»-Pyridinecarboxamide

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6882		Relay (1.0) Calculated Property
PAff	918.30	kJ/mol	NIST
BasG	886.40	kJ/mol	NIST
ΔcH°solid	-3083.80 ± 1.70	kJ/mol	NIST
ΔfG°	59.94	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-72.03	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-134.90 ± 1.70	kJ/mol	NIST
ΔsubH°	121.20 ± 3.30	kJ/mol	NIST
ΔvapH°	77.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	NIST
log10WS	-0.46		Relay (1.0) Calculated Property
logPoct/wat	0.965		Crippen Calculated Property
McVol	93.170	ml/mol	McGowan Calculated Property
Pc	5736.62	kPa	Relay (1.0-beta) Calculated Property
Inp	[1426.00; 1426.00]
Inp	1426.00		NIST
Inp	1426.00		NIST
Tboil	569.46	K	Relay (1.0) Calculated Property
Tc	841.28	K	Relay (1.0) Calculated Property
Tfus	[401.20; 404.15]	K
Tfus	401.20	K	Thermodynamic study of nicotinamide, N-methylnicotinamide and N,N-dimethylnicotinamide: Vapour pressures, phase diagrams, and hydrogen bonds
Tfus	401.70	K	(Solid + liquid) phase diagram for (indomethacin + nicotinamide)- methanol or methanol/ethyl acetate mixture and solubility behavior of 1:1 (indomethacin + nicotinamide) co-crystal at T = (298.15 and 313.15) K
Tfus	403.20	K	Nicotinamides: Evaluation of thermochemical experimental properties
Tfus	404.15	K	Solubility of Nicotinic Acid and Nicotinamide in Carbon Dioxide at T = (313.15 to 373.15) K and p = (5 to 30) MPa: Experimental Data and Correlation
Tfus	401.95 ± 0.50	K	NIST
Tfus	402.00 ± 1.00	K	NIST
Ttriple	398.50	K	Solubility Determination of Nicotinamide and Its Application for the Cocrystallization with Benzoic Acid
Vc	0.319	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[23.80; 26.94]	kJ/mol	[401.60; 403.80]
ΔfusH	25.50	kJ/mol	401.60	NIST
ΔfusH	26.94	kJ/mol	402.00	NIST
ΔfusH	23.80	kJ/mol	403.80	NIST
ΔsubH	111.80	kJ/mol	378.00	NIST

Similar Compounds

Find more compounds similar to Niacinamide.

Mixtures

• Carbon dioxide + Acetone + Niacinamide
• Water + Niacinamide
• Indomethacin + Methyl Alcohol + Niacinamide
• Methyl Alcohol + Niacinamide
• Ethyl Acetate + Methyl Alcohol + Niacinamide
• Tetra-N-butylammonium bromide + Water + Niacinamide
• Resorcinol + Water + Niacinamide
• Dimethyl Sulfoxide + Water + Niacinamide
• Formamide, N,N-dimethyl- + Water + Niacinamide
• Carbon dioxide + Niacinamide
• Ibuprofen + Ethanol + Niacinamide
• Ethanol + Water + Niacinamide
• Ethanol + Niacinamide
• Octadecanoic acid + Water + Niacinamide
• 1-Propanol + Niacinamide
• 2-Propanol + Niacinamide
• 1-Butanol + Niacinamide
• 1-Propanol, 2-methyl- + Niacinamide
• Acetic acid, butyl ester + Niacinamide
• Acetic acid, methyl ester + Niacinamide

Find more mixtures with Niacinamide.

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
• Partial Molar Volumes and Viscosity B-Coefficients of Nicotinamide in Aqueous Resorcinol Solutions at T=(298.15, 308.15, and 318.15)K
• Solubility of carbamazepine, nicotinamide and carbamazepine-nicotinamide cocrystal in ethanol-water mixtures
• High-pressure solubility of naproxen, nicotinamide and their mixture in acetone with supercritical CO2 as an anti-solvent
• Apparent molar volumes and viscosity B-coefficients of nicotinamide in aqueous tetrabutylammonium bromide solutions at T = (298.15, 308.15, and 318.15) K
• Density and viscosity study of nicotinic acid and nicotinamide in dilute aqueous solutions at and around the temperature of the maximum density of water
• Thermodynamic study of nicotinamide, N-methylnicotinamide and N,N-dimethylnicotinamide: Vapour pressures, phase diagrams, and hydrogen bonds
• (Solid + liquid) phase diagram for (indomethacin + nicotinamide)- methanol or methanol/ethyl acetate mixture and solubility behavior of 1:1 (indomethacin + nicotinamide) co-crystal at T = (298.15 and 313.15) K
• Nicotinamides: Evaluation of thermochemical experimental properties
• Investigation on Molecular Interactions of Nicotinamide in Aqueous Citric Acid Solutions with Reference to Manifestation of Partial Molar Volume and Viscosity B-Coefficient Measurements
• Solubility Determination of Nicotinamide and Its Application for the Cocrystallization with Benzoic Acid
• Solubility of Nicotinic Acid and Nicotinamide in Carbon Dioxide at T = (313.15 to 373.15) K and p = (5 to 30) MPa: Experimental Data and Correlation
• Dilution Enthalpies and Enthalpic Pairwise Self-Interactions of Nicotinamide and Isonicotinamide in (Dimethylformamide + Water) and (Dimethylsulfoxide + Water) Mixed Solvents at 298.15 K
• Solid-Liquid Phase Equilibrium and Ternary Phase Diagrams of Ibuprofen-Nicotinamide Cocrystals in Ethanol and Ethanol/Water Mixtures at (298.15 and 313.15) K
• Solubility and Mass Transfer Coefficient Enhancement of Stearic Acid through Hydrotropy
• McGowan Method
• NIST Webbook

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