Chemical Properties of 1-(4-Methylthiophenyl)-2-propanol, acetate

InChI

InChI=1S/C12H16O2S/c1-9(14-10(2)13)8-11-4-6-12(15-3)7-5-11/h4-7,9H,8H2,1-3H3

InChI Key

DAYOFLPZRYAPSP-UHFFFAOYSA-N

Formula

C12H16O2S

SMILES

CSc1ccc(CC(C)OC(C)=O)cc1

Molecular Weight¹

224.32

Other Names

• 4-Methylthioamphetamine -M (deamino-HO-) acetylated

• 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	0.5308		Relay (1.0) Calculated Property
ΔfG°	-50.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-364.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.88	kJ/mol	Joback Calculated Property
ΔvapH°	83.89	kJ/mol	Relay (1.0) Calculated Property
IE	8.10	eV	Relay (1.0) Calculated Property
log10WS	-3.12		Relay (1.0) Calculated Property
logPoct/wat	2.903		Crippen Calculated Property
McVol	179.970	ml/mol	McGowan Calculated Property
Pc	2543.05	kPa	Joback Calculated Property
Inp	[1460.00; 1460.00]
Inp	1460.00		NIST
Inp	1460.00		NIST
Tboil	563.65	K	Relay (1.0) Calculated Property
Tc	751.21	K	Relay (1.0) Calculated Property
Tfus	292.00	K	Relay (1.0) Calculated Property
Vc	0.635	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[448.59; 524.75]	J/mol×K	[650.25; 878.49]
Cp,gas	448.59	J/mol×K	650.25	Joback Calculated Property
Cp,gas	463.72	J/mol×K	688.29	Joback Calculated Property
Cp,gas	477.86	J/mol×K	726.33	Joback Calculated Property
Cp,gas	491.02	J/mol×K	764.37	Joback Calculated Property
Cp,gas	503.21	J/mol×K	802.41	Joback Calculated Property
Cp,gas	514.45	J/mol×K	840.45	Joback Calculated Property
Cp,gas	524.75	J/mol×K	878.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-(4-Methylthiophenyl)-2-propanol, acetate.

Sources

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

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