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

InChI

InChI=1S/C13H19NO5S/c1-9(15)14-6-5-10-7-12(19-3)13(20(4,16)17)8-11(10)18-2/h7-8H,5-6H2,1-4H3,(H,14,15)

InChI Key

OSUXFKASJLCWDW-UHFFFAOYSA-N

Formula

C13H19NO5S

SMILES

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

Molecular Weight¹

301.36

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	42.75	kJ/mol	Joback Calculated Property
IE	8.12	eV	Relay (1.0) Calculated Property
log10WS	-2.32		Relay (1.0) Calculated Property
logPoct/wat	0.786		Crippen Calculated Property
McVol	221.650	ml/mol	McGowan Calculated Property
Inp	[2580.00; 2580.00]
Inp	2580.00		NIST
Inp	2580.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[610.42; 679.72]	J/mol×K	[735.32; 934.52]
Cp,gas	610.42	J/mol×K	735.32	Joback Calculated Property
Cp,gas	624.42	J/mol×K	768.52	Joback Calculated Property
Cp,gas	637.46	J/mol×K	801.72	Joback Calculated Property
Cp,gas	649.52	J/mol×K	834.92	Joback Calculated Property
Cp,gas	660.60	J/mol×K	868.12	Joback Calculated Property
Cp,gas	670.67	J/mol×K	901.32	Joback Calculated Property
Cp,gas	679.72	J/mol×K	934.52	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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