Chemical Properties of Z-(3-Chloro-2-methyl-allylsulfanyl)methyl-benzene

InChI

InChI=1S/C11H13ClS/c1-10(7-12)8-13-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3/b10-7-

InChI Key

MTEZNPWGPCHQBQ-YFHOEESVSA-N

Formula

C11H13ClS

SMILES

CC(=CCl)CSCc1ccccc1

Molecular Weight¹

212.74

Other Names

• Z-(3-Chloro-2-methyl-allylthio)-methyl-benzene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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_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
ΔfH°gas	63.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.51	kJ/mol	Joback Calculated Property
ΔvapH°	71.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.29	eV	Relay (1.0) Calculated Property
logPoct/wat	4.062		Crippen Calculated Property
McVol	166.380	ml/mol	McGowan Calculated Property
Inp	1619.70		NIST
I	[2636.80; 2636.80]
I	2636.80		NIST
I	2636.80		NIST
Tboil	559.23	K	Relay (1.0) Calculated Property
Tfus	281.89	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[363.76; 437.56]	J/mol×K	[588.21; 829.60]
Cp,gas	363.76	J/mol×K	588.21	Joback Calculated Property
Cp,gas	378.59	J/mol×K	628.44	Joback Calculated Property
Cp,gas	392.31	J/mol×K	668.67	Joback Calculated Property
Cp,gas	405.00	J/mol×K	708.91	Joback Calculated Property
Cp,gas	416.73	J/mol×K	749.14	Joback Calculated Property
Cp,gas	427.56	J/mol×K	789.37	Joback Calculated Property
Cp,gas	437.56	J/mol×K	829.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to Z-(3-Chloro-2-methyl-allylsulfanyl)methyl-benzene.

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
• Joback 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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