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°	59.57	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	707.77	K	Relay (1.0) Calculated Property
Tfus	238.77	K	Relay (1.0) Calculated Property
Vc	0.517	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[180.55; 443.84]	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			-2.21890e+01
Coefficient B			8.75230e-01
Coefficient C			-5.14400e-04
Coefficient D			1.05200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	180.55	J/mol×K	273.00	Calculated Property
Cp,gas	227.72	J/mol×K	353.78	Calculated Property
Cp,gas	269.64	J/mol×K	434.56	Calculated Property
Cp,gas	306.64	J/mol×K	515.33	Calculated Property
Cp,gas	339.04	J/mol×K	596.11	Calculated Property
Cp,gas	367.18	J/mol×K	676.89	Calculated Property
Cp,gas	391.40	J/mol×K	757.67	Calculated Property
Cp,gas	412.03	J/mol×K	838.44	Calculated Property
Cp,gas	429.40	J/mol×K	919.22	Calculated Property
Cp,gas	443.84	J/mol×K	1000.00	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

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