Chemical Properties of Butoxyethyl nicotinate (CAS 13912-80-6)

InChI

InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3

InChI Key

IZJRISIINLJVBU-UHFFFAOYSA-N

Formula

C12H17NO3

SMILES

CCCCOCCOC(=O)c1cccnc1

Molecular Weight¹

223.27

CAS

13912-80-6

Other Names

• nicoboxil

• ω : Acentric Factor.
• 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).
• 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	0.7149		Relay (1.0) Calculated Property
ΔfH°gas	-440.39	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	80.71	kJ/mol	Relay (1.0) Calculated Property
IE	9.37	eV	Relay (1.0) Calculated Property
log10WS	-2.11		Relay (1.0) Calculated Property
logPoct/wat	2.055		Crippen Calculated Property
McVol	179.470	ml/mol	McGowan Calculated Property
Pc	2358.13	kPa	Relay (1.0-beta) Calculated Property
Inp	[1640.00; 1640.00]
Inp	1640.00		NIST
Inp	1640.00		NIST
Tboil	579.69	K	Relay (1.0) Calculated Property
Tc	789.56	K	Relay (1.0) Calculated Property
Tfus	254.30	K	Relay (1.0) Calculated Property
Vc	0.664	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Similar Compounds

Find more compounds similar to Butoxyethyl nicotinate.

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
• McGowan Method
• NIST Webbook

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