Chemical Properties of E-(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-JXMROGBWSA-N

Formula

C11H13ClS

SMILES

CC(=CCl)CSCc1ccccc1

Molecular Weight¹

212.74

Other Names

• E-(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_p : 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

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[201.63; 472.31]	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			-2.23980e+01
Coefficient B			9.91010e-01
Coefficient C			-6.72100e-04
Coefficient D			1.75800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	201.63	J/mol×K	273.00	Calculated Property
Cp,gas	251.86	J/mol×K	353.78	Calculated Property
Cp,gas	295.76	J/mol×K	434.56	Calculated Property
Cp,gas	333.87	J/mol×K	515.33	Calculated Property
Cp,gas	366.76	J/mol×K	596.11	Calculated Property
Cp,gas	394.99	J/mol×K	676.89	Calculated Property
Cp,gas	419.10	J/mol×K	757.67	Calculated Property
Cp,gas	439.65	J/mol×K	838.44	Calculated Property
Cp,gas	457.20	J/mol×K	919.22	Calculated Property
Cp,gas	472.31	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to E-(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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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