Chemical Properties of Niacin (CAS 59-67-6)

InChI

InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

InChI Key

PVNIIMVLHYAWGP-UHFFFAOYSA-N

Formula

C6H5NO2

SMILES

O=C(O)c1cccnc1

Molecular Weight¹

123.11

CAS

59-67-6

Other Names

• 3-Pyridylcarboxylic acid
• 3-carboxylpyridine
• 3-carboxypyridine
• 3-pyridinecarboxylic acid
• Acide nicotinique
• Acidum nicotinicum
• Akotin
• Apelagrin
• Bionic
• Daskil
• Davitamon PP
• Diacin
• Direktan
• Efacin
• Kyselina nikotinova
• Linic
• NAH
• NICO
• Naotin
• Niac
• Niacor
• Niaspan
• Nicacid
• Nicamin
• Nicangin
• Nico-400
• Nico-Span
• Nicobid
• Nicocap
• Nicocidin
• Nicocrisina
• Nicodan
• Nicodelmine
• Nicodon
• Nicolar
• Niconacid
• Niconat
• Niconazid
• Nicorol
• Nicosan 3
• Nicoside
• Nicosyl
• Nicotamin
• Nicotene
• Nicotil
• Nicotine acid
• Nicotinipca
• Nicotinsaure
• Nicovasan
• Nicovasen
• Nicovel
• Nicyl
• Nipellen
• Nyclin
• P.P. factor
• P.P. factor-pellagra preventive factor
• PP Factor
• Pellagra preventive factor
• Pellagramin
• Pellagrin
• Pelonin
• Peviton
• Pyridine-3-carboxylic acid
• Pyridine-carboxylique-3
• Pyridine-«beta»-carboxylic acid
• S115
• SK-Niacin
• Tega-Span
• Tinic
• Vitamin B3
• Vitaplex N
• Wampocap
• anti-Pellagra vitamin
• m-Pyridinecarboxylic acid
• nicotinic acid
• «beta»-Pyridinecarboxylic acid

• ω : Acentric Factor.
• 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 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).
• ρ_s : Solid Density (kg/m³).
• 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	0.6429		Relay (1.0) Calculated Property
ΔcH°solid	[-2730.83; -2730.67]	kJ/mol
ΔcH°solid	-2730.83 ± 0.48	kJ/mol	NIST
ΔcH°solid	-2730.67 ± 0.57	kJ/mol	NIST
ΔfG°	-143.65	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-221.50 ± 1.50	kJ/mol	NIST
ΔfH°solid	[-344.97; -344.81]	kJ/mol
ΔfH°solid	-344.90 ± 0.90	kJ/mol	NIST
ΔfH°solid	-344.81 ± 0.92	kJ/mol	NIST
ΔfH°solid	-344.97 ± 0.67	kJ/mol	NIST
ΔfusH°	[0.90; 1.29]	kJ/mol
ΔfusH°	1.29	kJ/mol	Solubility of nicotinic acid in water, ethanol, acetone, diethyl ether, acetonitrile, and dimethyl sulfoxide
ΔfusH°	0.90	kJ/mol	Heat capacity and thermodynamics of solid and liquid pyridine-3-carboxylic acid (nicotinic acid) over the temperature range 296 K to 531 K
ΔsubH°	[105.20; 123.90]	kJ/mol
ΔsubH°	123.90 ± 3.70	kJ/mol	NIST
ΔsubH°	105.20 ± 0.60	kJ/mol	NIST
ΔsubH°	123.40 ± 1.20	kJ/mol	NIST
ΔsubH°	123.40 ± 1.20	kJ/mol	NIST
ΔvapH°	79.72	kJ/mol	Relay (1.0) Calculated Property
IE	9.38	eV	NIST
log10WS	-0.71		Aq. Solubility Prediction
logPoct/wat	0.780		Crippen Calculated Property
McVol	89.060	ml/mol	McGowan Calculated Property
Pc	5118.53	kPa	Relay (1.0-beta) Calculated Property
Inp	[1335.00; 1340.00]
Inp	1340.00		NIST
Inp	1340.00		NIST
Inp	1335.00		NIST
Inp	1335.00		NIST
Inp	1335.00		NIST
Tboil	530.96	K	Relay (1.0) Calculated Property
Tc	811.27	K	Relay (1.0) Calculated Property
Tfus	[509.75; 510.48]	K
Tfus	510.26	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	509.75	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	510.06	K	Aq. Solubility Prediction
Tfus	510.48 ± 0.50	K	NIST
Ttriple	453.24	K	Thermochemistry of aqueous pyridine-3-carboxylic acid (nicotinic acid)
Vc	0.319	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[26.70; 97.10]	kJ/mol	[509.10; 510.00]
ΔfusH	27.57	kJ/mol	509.10	NIST
ΔfusH	97.10	kJ/mol	509.30	NIST
ΔfusH	30.00	kJ/mol	510.00	NIST
ΔfusH	26.70	kJ/mol	510.00	NIST
ΔsubH	[89.30; 101.10]	kJ/mol	[362.00; 485.50]
ΔsubH	101.10 ± 0.60	kJ/mol	362.00	NIST
ΔsubH	89.30	kJ/mol	485.50	NIST
ρs	[1406.00; 1481.00]	kg/m3	[150.00; 425.00]
ρs	1481.00	kg/m3	150.00	Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3
ρs	1477.00	kg/m3	175.00	Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3
ρs	1471.00	kg/m3	200.00	Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3
ρs	1465.00	kg/m3	225.00	Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3
ρs	1460.00	kg/m3	250.00	Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3
ρs	1454.00	kg/m3	275.00	Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3
ρs	1444.00	kg/m3	300.00	Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3
ρs	1436.00	kg/m3	325.00	Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3
ρs	1430.00	kg/m3	350.00	Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3
ρs	1422.00	kg/m3	375.00	Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3
ρs	1413.00	kg/m3	400.00	Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3
ρs	1406.00	kg/m3	425.00	Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3

Similar Compounds

Find more compounds similar to Niacin.

Mixtures

• Niacin + Water
• Ethanol + Niacin
• Dimethyl Sulfoxide + Niacin
• Acetone + Niacin
• Acetonitrile + Niacin
• Ethyl ether + Niacin
• 1-Butanol + Niacin
• 1-Pentanol + Niacin
• Niacin + 1-Hexanol
• sodium chloride + Niacin + Water
• Carbon dioxide + Niacin
• Pyridine, 3-methyl- + Niacin
• Pyridine, 3-methyl- + Niacin + Water
• Sulfuric Acid + Niacin + Water
• 2-Butanol + Niacin

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Thermochemistry of aqueous pyridine-3-carboxylic acid (nicotinic acid)
• Solubility of nicotinic acid in water, ethanol, acetone, diethyl ether, acetonitrile, and dimethyl sulfoxide
• Heat capacity and thermodynamics of solid and liquid pyridine-3-carboxylic acid (nicotinic acid) over the temperature range 296 K to 531 K
• On the solubility of nicotinic acid and isonicotinic acid in water and organic solvents
• Density and viscosity study of nicotinic acid and nicotinamide in dilute aqueous solutions at and around the temperature of the maximum density of water
• Volumetric and viscometric studies of nicotinic acid in aqueous solutions of sodium malonate at T = (298.15-318.15) K
• Volumetric and viscometric studies on L-ascorbic acid, nicotinic acid, thiamine hydrochloride and pyridoxine hydrochloride in water at temperatures (288.15 to 318.15) K and at atmospheric pressure
• Solvation behavior of some vitamins in aqueous solutions of sodiumchloride at different temperatures and at atmospheric pressure
• Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3
• Solubility of Niacin in 3-Picoline + Water from (287.65 to 359.15) K
• Densities and Viscosities of Niacin + 3-Picoline + Sulfuric Acid + Water from (293.15 to 343.15) K
• Densities and Viscosities of Niacin + 3-Picoline + Water Mixtures from (293.15 to 343.15) 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
• Density, Viscosity and Electric Conductance of a Ternary Solution of (Nicotinic Acid + Dextran 40000 + Water)
• Low-Temperature Heat Capacities and Standard Molar Enthalpy of Formation of Chromium Nicotinate Cr(C6H4NO2)3(s)
• Synthesis, Characterization, and Thermodynamic Study of the Coordination Compound Cd(HNic)2Cl2(s)
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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