Chemical Properties of Benzene, [(1,1-dimethylethyl)thio]- (CAS 3019-19-0)

InChI

InChI=1S/C10H14S/c1-10(2,3)11-9-7-5-4-6-8-9/h4-8H,1-3H3

InChI Key

VEUCZKAZCRSEMP-UHFFFAOYSA-N

Formula

C10H14S

SMILES

CC(C)(C)Sc1ccccc1

Molecular Weight¹

166.28

CAS

3019-19-0

Other Names

• Sulfide, tert-butyl phenyl
• tert-Butyl Phenyl sulfide
• Phenyl tert-butyl sulfide

• ω : Acentric Factor.
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2838		Relay (1.0) Calculated Property
ΔfH°gas	5.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.41	kJ/mol	Joback Calculated Property
ΔvapH°	55.68	kJ/mol	Relay (1.0) Calculated Property
IE	[8.20; 8.40]	eV
IE	8.20 ± 0.10	eV	NIST
IE	8.38 ± 0.05	eV	NIST
IE	8.40	eV	NIST
log10WS	-4.00		Relay (1.0) Calculated Property
logPoct/wat	3.577		Crippen Calculated Property
McVol	144.350	ml/mol	McGowan Calculated Property
Pc	3049.04	kPa	Joback Calculated Property
Inp	[1208.00; 1208.00]
Inp	1208.00		NIST
Inp	1208.00		NIST
Tboil	491.74	K	Relay (1.0) Calculated Property
Tc	693.72	K	Relay (1.0) Calculated Property
Tfus	284.83	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[313.06; 395.50]	J/mol×K	[520.63; 762.68]
Cp,gas	313.06	J/mol×K	520.63	Joback Calculated Property
Cp,gas	329.69	J/mol×K	560.97	Joback Calculated Property
Cp,gas	345.07	J/mol×K	601.31	Joback Calculated Property
Cp,gas	359.28	J/mol×K	641.66	Joback Calculated Property
Cp,gas	372.37	J/mol×K	682.00	Joback Calculated Property
Cp,gas	384.42	J/mol×K	722.34	Joback Calculated Property
Cp,gas	395.50	J/mol×K	762.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzene, [(1,1-dimethylethyl)thio]-.

Sources

• Cheméo Relay (1.0)
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.