Chemical Properties of Nicotinyl alcohol (CAS 100-55-0)

InChI

InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

InChI Key

MVQVNTPHUGQQHK-UHFFFAOYSA-N

Formula

C6H7NO

SMILES

OCc1cccnc1

Molecular Weight¹

109.13

CAS

100-55-0

Other Names

• .beta.-picolyl alcohol
• 3-(Hydroxymethyl)pyridine
• 3-Pyridinemethanol
• 3-Pyridinylmethanol
• 3-Pyridylcarbinol
• 3-Pyridylmethanol
• 3-hydroxymethylpyridine
• NSC 526046
• Nicotinic alcohol
• Niltuvin (free base)
• Nu-2121
• Pyridine-3-carbinol
• Pyridine-3-methanol
• Pyridyl-3-carbinol
• Pyridyl-3-methanol
• RO-1-5155
• Roniacol
• pyridine, 3-hydroxymethyl-
• «beta»-Picolyl alcohol
• «beta»-Pyridinecarbinol
• «beta»-Pyridylcarbinol
• «beta»-Picolyl alcohol
• «beta»-Pyridinecarbinol
• «beta»-Pyridylcarbinol

• 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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.5771		Relay (1.0) Calculated Property
ΔfG°	41.92	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-53.22	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	71.75	kJ/mol	Relay (1.0) Calculated Property
IE	9.54	eV	Relay (1.0) Calculated Property
log10WS	0.96		Aq. Solubility Prediction
logPoct/wat	0.574		Crippen Calculated Property
McVol	87.490	ml/mol	McGowan Calculated Property
Pc	4815.85	kPa	Relay (1.0-beta) Calculated Property
Inp	[1092.00; 1119.00]
Inp	1092.00		NIST
Inp	1100.00		NIST
Inp	1100.00		NIST
Inp	1119.00		NIST
Inp	1100.00		NIST
Tboil	485.20	K	Relay (1.0) Calculated Property
Tc	769.30	K	Relay (1.0) Calculated Property
Tfus	266.40	K	Aq. Solubility Prediction
Vc	0.307	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ρl	[1119.30; 1138.20]	kg/m3	[291.15; 318.15]
ρl	1138.20	kg/m3	291.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1137.50	kg/m3	292.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1136.80	kg/m3	293.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1135.30	kg/m3	295.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1134.10	kg/m3	297.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1133.50	kg/m3	298.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1132.60	kg/m3	299.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1131.80	kg/m3	300.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1130.40	kg/m3	302.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1129.60	kg/m3	303.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1128.90	kg/m3	304.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1127.50	kg/m3	306.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1125.90	kg/m3	308.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1124.70	kg/m3	310.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1123.50	kg/m3	312.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1122.60	kg/m3	313.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1121.20	kg/m3	315.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1120.00	kg/m3	317.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
ρl	1119.30	kg/m3	318.15	A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Nicotinyl alcohol.

Mixtures

• Nicotinyl alcohol + 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
• A comparative study of the volumetric properties of aqueous solutions of pyridine and piperidine derivatives
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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