Chemical Properties of Phenethylamine, 2,5-dimethoxy-4-methylthio, N-acetyl

InChI

InChI=1S/C13H19NO3S/c1-9(15)14-6-5-10-7-12(17-3)13(18-4)8-11(10)16-2/h7-8H,5-6H2,1-4H3,(H,14,15)

InChI Key

IXIKVQQQZVKSLD-UHFFFAOYSA-N

Formula

C13H19NO3S

SMILES

COc1cc(SC)c(OC)cc1CCNC(C)=O

Molecular Weight¹

269.36

• 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).
• 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
ΔfG°	-74.31	kJ/mol	Joback Calculated Property
ΔfH°gas	-391.21	kJ/mol	Joback Calculated Property
ΔfusH°	35.50	kJ/mol	Joback Calculated Property
ΔvapH°	73.61	kJ/mol	Joback Calculated Property
log10WS	-3.06		Crippen Calculated Property
logPoct/wat	2.104		Crippen Calculated Property
McVol	209.910	ml/mol	McGowan Calculated Property
Pc	2222.89	kPa	Joback Calculated Property
Inp	[2230.00; 2230.00]
Inp	2230.00		NIST
Inp	2230.00		NIST
Tboil	756.12	K	Joback Calculated Property
Tc	974.23	K	Joback Calculated Property
Tfus	481.70	K	Joback Calculated Property
Vc	0.786	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[576.89; 646.16]	J/mol×K	[756.12; 974.23]
Cp,gas	576.89	J/mol×K	756.12	Joback Calculated Property
Cp,gas	590.98	J/mol×K	792.47	Joback Calculated Property
Cp,gas	604.07	J/mol×K	828.82	Joback Calculated Property
Cp,gas	616.15	J/mol×K	865.17	Joback Calculated Property
Cp,gas	627.19	J/mol×K	901.52	Joback Calculated Property
Cp,gas	637.20	J/mol×K	937.88	Joback Calculated Property
Cp,gas	646.16	J/mol×K	974.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phenethylamine, 2,5-dimethoxy-4-methylthio, N-acetyl.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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