Chemical Properties of Benzo[b]thiophene-4-ol, methylcarbamate (CAS 1079-33-0)

InChI

InChI=1S/C10H9NO2S/c1-11-10(12)13-8-3-2-4-9-7(8)5-6-14-9/h2-6H,1H3,(H,11,12)

InChI Key

BOTUVXISJHKZKJ-UHFFFAOYSA-N

Formula

C10H9NO2S

SMILES

CNC(=O)Oc1cccc2sccc12

Molecular Weight¹

207.25

CAS

1079-33-0

Other Names

• Mobam
• Carbamic acid, methyl-, benzo[b]thien-4-yl ester
• Benzo[b]thien-4-yl methylcarbamate
• Mobam phenol
• Mobil MC-A-600
• MCA 600
• 4-Benzothienyl methylcarbamate
• 4-Benzothienylester kyseliny methylkarbaminove
• ENT-27041
• MOS-708
• OMS-708

• 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	0.6169		Relay (1.0) Calculated Property
ΔfG°	-10.64	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-238.10	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	92.40	kJ/mol	Relay (1.0) Calculated Property
IE	8.15	eV	Relay (1.0) Calculated Property
log10WS	-3.08		Relay (1.0) Calculated Property
logPoct/wat	2.619		Crippen Calculated Property
McVol	146.610	ml/mol	McGowan Calculated Property
Pc	3927.68	kPa	Relay (1.0-beta) Calculated Property
Inp	[1873.00; 1873.00]
Inp	1873.00		NIST
Inp	1873.00		NIST
Tboil	590.45	K	Relay (1.0) Calculated Property
Tc	874.36	K	Relay (1.0) Calculated Property
Tfus	402.80 ± 0.20	K	NIST
Vc	0.520	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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

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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