Chemical Properties of Benthiocarb (CAS 28249-77-6)

InChI

InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

InChI Key

QHTQREMOGMZHJV-UHFFFAOYSA-N

Formula

C12H16ClNOS

SMILES

CCN(CC)C(=O)SCc1ccc(Cl)cc1

Molecular Weight¹

257.78

CAS

28249-77-6

Other Names

• B 3015
• Bolero
• Carbamic acid, diethylthio-, S-(p-chlorobenzyl) ester
• Carbamothioic acid, diethyl-, S-[(4-chlorophenyl)methyl] ester
• IMC 3950
• S-((4-Chlorophenyl)methyl)diethylcarbamothioate
• S-(4-Chlorobenzyl) N,N-diethylthiocarbamate
• S-(4-Chlorobenzyl) diethylthiocarbamate
• S-(4-Chlorobenzyl) diethylthiolcarbamate
• S-(p-Chlorobenzyl) diethylthiocarbamate
• S-[(4-chlorophenyl)methyl] diethylaminomethanethioate
• Saturn
• Saturn (pesticide)
• Saturno
• Siacarb
• Thiobencarb
• Thiobencarbe
• p-Chlorobenzyl N,N-diethylthiolcarbamate
• p-Chlorobenzyl diethylthiolcarbamate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.5308		Relay (1.0) Calculated Property
ΔfG°	155.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-197.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.43	kJ/mol	Joback Calculated Property
ΔvapH°	84.65	kJ/mol	Relay (1.0) Calculated Property
IE	8.18	eV	Relay (1.0) Calculated Property
log10WS	-3.93		Aq. Solubility Prediction
logPoct/wat	4.035		Crippen Calculated Property
McVol	196.320	ml/mol	McGowan Calculated Property
Pc	2467.81	kPa	Joback Calculated Property
Inp	[1938.00; 1991.00]
Inp	1938.00		NIST
Inp	1974.00		NIST
Inp	1974.00		NIST
Inp	1983.00		NIST
Inp	1966.00		NIST
Inp	1991.00		NIST
Inp	1983.00		NIST
Inp	1985.00		NIST
Inp	1974.00		NIST
Inp	1938.00		NIST
Tboil	586.27	K	Relay (1.0) Calculated Property
Tc	800.00	K	Relay (1.0) Calculated Property
Tfus	276.45	K	Aq. Solubility Prediction
Vc	0.682	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[486.62; 557.91]	J/mol×K	[678.14; 904.46]
Cp,gas	486.62	J/mol×K	678.14	Joback Calculated Property
Cp,gas	500.93	J/mol×K	715.86	Joback Calculated Property
Cp,gas	514.20	J/mol×K	753.58	Joback Calculated Property
Cp,gas	526.49	J/mol×K	791.30	Joback Calculated Property
Cp,gas	537.84	J/mol×K	829.02	Joback Calculated Property
Cp,gas	548.30	J/mol×K	866.74	Joback Calculated Property
Cp,gas	557.91	J/mol×K	904.46	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benthiocarb.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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