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

InChI

InChI=1S/C13H19NO4S/c1-9(15)14-6-5-10-7-12(18-3)13(19(4)16)8-11(10)17-2/h7-8H,5-6H2,1-4H3,(H,14,15)

InChI Key

MMLNTVMTTLMSNV-UHFFFAOYSA-N

Formula

C13H19NO4S

SMILES

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

Molecular Weight¹

285.36

• 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°	-325.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-638.82	kJ/mol	Joback Calculated Property
ΔfusH°	39.13	kJ/mol	Joback Calculated Property
ΔvapH°	79.52	kJ/mol	Joback Calculated Property
log10WS	-1.81		Crippen Calculated Property
logPoct/wat	1.120		Crippen Calculated Property
McVol	215.780	ml/mol	McGowan Calculated Property
Pc	2374.90	kPa	Joback Calculated Property
Inp	[2460.00; 2460.00]
Inp	2460.00		NIST
Inp	2460.00		NIST
Tboil	745.62	K	Joback Calculated Property
Tc	953.86	K	Joback Calculated Property
Tfus	483.78	K	Joback Calculated Property
Vc	0.823	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[593.75; 662.89]	J/mol×K	[745.62; 953.86]
Cp,gas	593.75	J/mol×K	745.62	Joback Calculated Property
Cp,gas	607.77	J/mol×K	780.33	Joback Calculated Property
Cp,gas	620.82	J/mol×K	815.03	Joback Calculated Property
Cp,gas	632.87	J/mol×K	849.74	Joback Calculated Property
Cp,gas	643.91	J/mol×K	884.45	Joback Calculated Property
Cp,gas	653.92	J/mol×K	919.15	Joback Calculated Property
Cp,gas	662.89	J/mol×K	953.86	Joback Calculated Property

Similar Compounds

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

Sources

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

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