Chemical Properties of Sulfallate (CAS 95-06-7)

InChI

InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3

InChI Key

XJCLWVXTCRQIDI-UHFFFAOYSA-N

Formula

C8H14ClNS2

SMILES

C=C(Cl)CSC(=S)N(CC)CC

Molecular Weight¹

223.79

CAS

95-06-7

Other Names

• 2-Chlorallyl diethyldithiocarbamate
• 2-Chloro-2-propene-1-thiol diethyldithiocarbamate
• 2-Chloro-2-propenyl diethylcarbamodithioate
• 2-Chloroallyl N,N-diethyldithiocarbamate
• 2-Chloroallyl diethyldithiocarbamate
• 2-Propene-1-thiol, 2-chloro-, diethyldithiocarbamate
• 2-chloroprop-2-enyl diethylaminomethanedithioate
• CDEC
• CP 4,742
• CP 4572
• Carbamic acid, diethyldithio-, 2-chloroallyl ester
• Carbamodithioic acid, diethyl-, 2-chloro-2-propenyl ester
• Chlorallyl diethyldithiocarbamate
• Diethylcarbamodithioic acid 2-chloro-2-propenyl ester
• Diethyldithiocarbamic acid 2-chloroallyl ester
• NCI-C00453
• NSC 16085
• Thioallate
• Vegadex
• Vegadex super
• Vegedex

• 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.
• I : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	29.84	kJ/mol	Joback Calculated Property
log10WS	[-3.39; -3.39]
log10WS	-3.39		Aq. Solubility Prediction
log10WS	-3.39		Estimated Solubility
logPoct/wat	3.099		Crippen Calculated Property
McVol	169.900	ml/mol	McGowan Calculated Property
Inp	[1635.00; 1708.00]
Inp	1704.00		NIST
Inp	1708.00		NIST
Inp	1685.00		NIST
Inp	1635.00		NIST
Inp	1685.00		NIST
Inp	1685.00		NIST
Inp	1635.00		NIST
Inp	1704.00		NIST
Inp	1685.00		NIST
I	2390.00		NIST
Tfus	274.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[223.09; 471.06]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			7.14300e+00
Coefficient B			9.76220e-01
Coefficient C			-7.40800e-04
Coefficient D			2.28500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	223.09	J/mol×K	273.00	Calculated Property
Cp,gas	269.91	J/mol×K	353.78	Calculated Property
Cp,gas	310.22	J/mol×K	434.56	Calculated Property
Cp,gas	344.76	J/mol×K	515.33	Calculated Property
Cp,gas	374.24	J/mol×K	596.11	Calculated Property
Cp,gas	399.38	J/mol×K	676.89	Calculated Property
Cp,gas	420.91	J/mol×K	757.67	Calculated Property
Cp,gas	439.56	J/mol×K	838.44	Calculated Property
Cp,gas	456.03	J/mol×K	919.22	Calculated Property
Cp,gas	471.06	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sulfallate.

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
• Estimated Solubility 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.
These property values are available through the Cheméo API. A free account gives you an access key.