Chemical Properties of Benzo[b]thiophene, 4-nonyl

InChI

InChI=1S/C17H24S/c1-2-3-4-5-6-7-8-10-15-11-9-12-17-16(15)13-14-18-17/h9,11-14H,2-8,10H2,1H3

InChI Key

BRFXDRPYWVUZKV-UHFFFAOYSA-N

Formula

C17H24S

SMILES

CCCCCCCCCc1cccc2sccc12

Molecular Weight¹

260.44

Other Names

• 4-Nonylbenzo[b]thiophene

• 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).
• 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	0.7015		Relay (1.0) Calculated Property
ΔfG°	248.59	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-49.95	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	91.99	kJ/mol	Relay (1.0) Calculated Property
IE	8.11	eV	Relay (1.0) Calculated Property
log10WS	-7.03		Relay (1.0) Calculated Property
logPoct/wat	6.194		Crippen Calculated Property
McVol	227.820	ml/mol	McGowan Calculated Property
Pc	1847.31	kPa	Relay (1.0-beta) Calculated Property
Inp	[2089.00; 2089.00]
Inp	2089.00		NIST
Inp	2089.00		NIST
Tboil	634.37	K	Relay (1.0) Calculated Property
Tc	830.28	K	Relay (1.0) Calculated Property
Tfus	296.98	K	Relay (1.0) Calculated Property
Vc	0.868	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzo[b]thiophene, 4-nonyl.

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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