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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	33.43	kJ/mol	Joback Calculated Property
log10WS	-3.93		Aq. Solubility Prediction
logPoct/wat	4.035		Crippen Calculated Property
McVol	196.320	ml/mol	McGowan 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
Tfus	276.45	K	Aq. Solubility Prediction

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[486.70; 557.98]	J/mol×K	[678.34; 904.72]
Cp,gas	486.70	J/mol×K	678.34	Joback Calculated Property
Cp,gas	501.00	J/mol×K	716.07	Joback Calculated Property
Cp,gas	514.28	J/mol×K	753.80	Joback Calculated Property
Cp,gas	526.57	J/mol×K	791.53	Joback Calculated Property
Cp,gas	537.92	J/mol×K	829.26	Joback Calculated Property
Cp,gas	548.37	J/mol×K	866.99	Joback Calculated Property
Cp,gas	557.98	J/mol×K	904.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benthiocarb.

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
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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