Chemical Properties of Benzene, [(2-methylpropyl)thio]- (CAS 13307-61-4)

InChI

InChI=1S/C10H14S/c1-9(2)8-11-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChI Key

UQRLAGGSKUVKMJ-UHFFFAOYSA-N

Formula

C10H14S

SMILES

CC(C)CSc1ccccc1

Molecular Weight¹

166.28

CAS

13307-61-4

Other Names

• Sulfide, isobutyl phenyl
• Isobutyl phenyl sulfide
• isobutylthiobenzene

• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3274		Relay (1.0) Calculated Property
ΔfH°gas	28.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.30	kJ/mol	Joback Calculated Property
ΔvapH°	58.78	kJ/mol	Relay (1.0) Calculated Property
IE	8.15	eV	Relay (1.0) Calculated Property
log10WS	-4.30		Relay (1.0) Calculated Property
logPoct/wat	3.435		Crippen Calculated Property
McVol	144.350	ml/mol	McGowan Calculated Property
Pc	3012.33	kPa	Joback Calculated Property
Inp	[1303.00; 1303.00]
Inp	1303.00		NIST
Inp	1303.00		NIST
Inp	1303.00		NIST
Tboil	507.16	K	Relay (1.0) Calculated Property
Tc	705.11	K	Relay (1.0) Calculated Property
Tfus	243.07	K	Relay (1.0) Calculated Property
Vc	0.516	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[310.00; 390.65]	J/mol×K	[523.22; 754.96]
Cp,gas	310.00	J/mol×K	523.22	Joback Calculated Property
Cp,gas	325.83	J/mol×K	561.84	Joback Calculated Property
Cp,gas	340.66	J/mol×K	600.47	Joback Calculated Property
Cp,gas	354.52	J/mol×K	639.09	Joback Calculated Property
Cp,gas	367.45	J/mol×K	677.71	Joback Calculated Property
Cp,gas	379.48	J/mol×K	716.34	Joback Calculated Property
Cp,gas	390.65	J/mol×K	754.96	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzene, [(2-methylpropyl)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.