Chemical Properties of 2-Isopropylbenzenethiol, S-acetyl-

InChI

InChI=1S/C11H14OS/c1-8(2)10-6-4-5-7-11(10)13-9(3)12/h4-8H,1-3H3

InChI Key

MJJNVMKMEPMOKV-UHFFFAOYSA-N

Formula

C11H14OS

SMILES

CC(=O)Sc1ccccc1C(C)C

Molecular Weight¹

194.29

• 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).
• 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
ΔfH°gas	-146.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.10	kJ/mol	Joback Calculated Property
ΔvapH°	64.46	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.88		Relay (1.0) Calculated Property
logPoct/wat	3.449		Crippen Calculated Property
McVol	160.010	ml/mol	McGowan Calculated Property
Pc	2859.68	kPa	Joback Calculated Property
Inp	[1452.50; 1452.50]
Inp	1452.50		NIST
Inp	1452.50		NIST
Tboil	518.98	K	Relay (1.0) Calculated Property
Tc	739.63	K	Relay (1.0) Calculated Property
Tfus	304.51	K	Relay (1.0) Calculated Property
Vc	0.545	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[374.29; 448.88]	J/mol×K	[605.15; 841.48]
Cp,gas	374.29	J/mol×K	605.15	Joback Calculated Property
Cp,gas	389.12	J/mol×K	644.54	Joback Calculated Property
Cp,gas	402.95	J/mol×K	683.93	Joback Calculated Property
Cp,gas	415.81	J/mol×K	723.31	Joback Calculated Property
Cp,gas	427.73	J/mol×K	762.70	Joback Calculated Property
Cp,gas	438.74	J/mol×K	802.09	Joback Calculated Property
Cp,gas	448.88	J/mol×K	841.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Isopropylbenzenethiol, S-acetyl-.

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.
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