Chemical Properties of 3-Methylbenzenethiol, S-acetyl-

InChI

InChI=1S/C9H10OS/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3

InChI Key

NEVMSQGKIHMDNC-UHFFFAOYSA-N

Formula

C9H10OS

SMILES

CC(=O)Sc1cccc(C)c1

Molecular Weight¹

166.24

• 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	0.3697		Relay (1.0) Calculated Property
ΔfG°	31.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-98.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.45	kJ/mol	Joback Calculated Property
ΔvapH°	57.87	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
log10WS	-3.02		Relay (1.0) Calculated Property
logPoct/wat	2.634		Crippen Calculated Property
McVol	131.830	ml/mol	McGowan Calculated Property
Pc	3517.91	kPa	Joback Calculated Property
Inp	[1362.20; 1362.20]
Inp	1362.20		NIST
Inp	1362.20		NIST
Tboil	503.62	K	Relay (1.0) Calculated Property
Tc	723.77	K	Relay (1.0) Calculated Property
Tfus	295.23	K	Relay (1.0) Calculated Property
Vc	0.455	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[280.71; 344.78]	J/mol×K	[559.63; 800.44]
Cp,gas	280.71	J/mol×K	559.63	Joback Calculated Property
Cp,gas	293.43	J/mol×K	599.76	Joback Calculated Property
Cp,gas	305.31	J/mol×K	639.90	Joback Calculated Property
Cp,gas	316.36	J/mol×K	680.03	Joback Calculated Property
Cp,gas	326.60	J/mol×K	720.17	Joback Calculated Property
Cp,gas	336.07	J/mol×K	760.30	Joback Calculated Property
Cp,gas	344.78	J/mol×K	800.44	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methylbenzenethiol, S-acetyl-.

Sources

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

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