Chemical Properties of 4-iodobutaneboronate, guaifenesin

InChI

InChI=1S/C16H16BIO4/c1-19-15-4-2-3-5-16(15)20-10-14-11-21-17(22-14)12-6-8-13(18)9-7-12/h2-9,14H,10-11H2,1H3

InChI Key

OTGPJZQPRXCFLW-UHFFFAOYSA-N

Formula

C16H16BIO4

SMILES

COc1ccccc1OCC1COB(c2ccc(I)cc2)O1

Molecular Weight¹

410.01

• 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.
• 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	0.6774		Relay (1.0) Calculated Property
ΔfG°	-146.59	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-412.90	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	111.39	kJ/mol	Relay (1.0) Calculated Property
IE	8.14	eV	Relay (1.0) Calculated Property
log10WS	-4.74		Relay (1.0) Calculated Property
logPoct/wat	2.489		Crippen Calculated Property
Pc	1817.64	kPa	Relay (1.0-beta) Calculated Property
Inp	[2319.00; 2319.00]
Inp	2319.00		NIST
Inp	2319.00		NIST
Tboil	707.15	K	Relay (1.0) Calculated Property
Tc	941.29	K	Relay (1.0) Calculated Property
Tfus	364.16	K	Relay (1.0) Calculated Property
Vc	0.857	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4-iodobutaneboronate, guaifenesin.

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
• NIST Webbook

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