Chemical Properties of 4-Methyl-2-nonylbenzo[b]thiophene

InChI

InChI=1S/C18H26S/c1-3-4-5-6-7-8-9-12-16-14-17-15(2)11-10-13-18(17)19-16/h10-11,13-14H,3-9,12H2,1-2H3

InChI Key

ZBIKGTUDZAGMFZ-UHFFFAOYSA-N

Formula

C18H26S

SMILES

CCCCCCCCCc1cc2c(C)cccc2s1

Molecular Weight¹

274.46

Other Names

• Benzo[b]thiophene, 4-methyl-2-nonyl

• 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	0.7330		Relay (1.0) Calculated Property
ΔfG°	226.53	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-53.36	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	96.26	kJ/mol	Relay (1.0) Calculated Property
IE	7.77	eV	Relay (1.0) Calculated Property
log10WS	-7.22		Relay (1.0) Calculated Property
logPoct/wat	6.503		Crippen Calculated Property
McVol	241.910	ml/mol	McGowan Calculated Property
Pc	1619.95	kPa	Relay (1.0-beta) Calculated Property
Inp	[2207.00; 2217.20]
Inp	2207.00		NIST
Inp	2217.00		NIST
Inp	2217.20		NIST
Inp	2207.00		NIST
Tboil	639.69	K	Relay (1.0) Calculated Property
Tc	837.75	K	Relay (1.0) Calculated Property
Tfus	327.44	K	Relay (1.0) Calculated Property
Vc	0.923	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4-Methyl-2-nonylbenzo[b]thiophene.

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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