Chemical Properties of Butylthiobenzene (CAS 1126-80-3)

InChI

InChI=1S/C10H14S/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChI Key

JETFNRIIPBNRAT-UHFFFAOYSA-N

Formula

C10H14S

SMILES

CCCCSc1ccccc1

Molecular Weight¹

166.28

CAS

1126-80-3

Other Names

• Benzene, (butylthio)-
• Sulfide, butyl phenyl
• Butyl phenyl sulfide
• Phenyl butyl sulfide
• (n-Butylthio)benzene
• (1-Thiapentyl)benzene
• n-Butyl phenyl sulfide
• Benzenethiol, S-n-butyl-

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.3534		Relay (1.0) Calculated Property
ΔfG°	178.85	kJ/mol	Joback Calculated Property
ΔfH°gas	41.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.83	kJ/mol	Joback Calculated Property
ΔvapH°	61.54	kJ/mol	Relay (1.0) Calculated Property
IE	8.08	eV	Relay (1.0) Calculated Property
log10WS	-4.33		Relay (1.0) Calculated Property
logPoct/wat	3.579		Crippen Calculated Property
McVol	144.350	ml/mol	McGowan Calculated Property
Pc	2986.06	kPa	Joback Calculated Property
Inp	[1346.00; 1346.00]
Inp	1346.00		NIST
Inp	1346.00		NIST
Tboil	516.69	K	Relay (1.0) Calculated Property
Tc	710.84	K	Relay (1.0) Calculated Property
Tfus	240.27	K	Relay (1.0) Calculated Property
Vc	0.525	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[180.87; 443.30]	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			-2.05070e+01
Coefficient B			8.69310e-01
Coefficient C			-5.11200e-04
Coefficient D			1.05700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	180.87	J/mol×K	273.00	Calculated Property
Cp,gas	227.73	J/mol×K	353.78	Calculated Property
Cp,gas	269.40	J/mol×K	434.56	Calculated Property
Cp,gas	306.18	J/mol×K	515.33	Calculated Property
Cp,gas	338.43	J/mol×K	596.11	Calculated Property
Cp,gas	366.48	J/mol×K	676.89	Calculated Property
Cp,gas	390.66	J/mol×K	757.67	Calculated Property
Cp,gas	411.29	J/mol×K	838.44	Calculated Property
Cp,gas	428.73	J/mol×K	919.22	Calculated Property
Cp,gas	443.30	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Butylthiobenzene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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