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-Carboxylpyridine
• 3-Carboxypyridine
• 3-Pyridinecarboxylic acid
• 3-Pyridylcarboxylic 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
• Nicotinic 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
• Pyridine-«beta»-carboxylic acid
• S115
• SK-Niacin
• Tega-Span
• Tinic
• Vitamin B3
• Vitaplex N
• Wampocap
• anti-Pellagra vitamin
• m-Pyridinecarboxylic acid
• «beta»-Pyridinecarboxylic 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 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).
• 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
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°	81.82	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	5187.44	kPa	Relay (1.0-beta) Calculated Property
Inp	[1335.00; 1340.00]
Inp	1340.00		NIST
Inp	1335.00		NIST
Inp	1335.00		NIST
Inp	1335.00		NIST
Inp	1340.00		NIST
Tboil	530.96	K	Relay (1.0) Calculated Property
Tc	812.17	K	Relay (1.0) Calculated Property
Tfus	[510.06; 510.48]	K
Tfus	510.06	K	Aq. Solubility Prediction
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	510.48 ± 0.50	K	NIST
Vc	0.313	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
• Pyridine, 3-methyl- + Niacin
• Pyridine, 3-methyl- + Niacin + Water
• Carbon dioxide + Niacin
• 1-Butanol + Niacin
• 1-Pentanol + Niacin
• Niacin + 1-Hexanol
• sodium chloride + Niacin + Water
• Sulfuric Acid + Niacin + Water

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
• 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)
• Aqueous Solubility Prediction 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.