Chemical Properties of Alyssin (CAS 646-23-1)

InChI

InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3

InChI Key

IUUQPVQTAUKPPB-UHFFFAOYSA-N

Formula

C7H13NOS2

SMILES

CS(=O)CCCCCN=C=S

Molecular Weight¹

191.31

CAS

646-23-1

• Δ_fH°_gas : Enthalpy of formation 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-109.48	kJ/mol	Joback Calculated Property
ΔvapH°	54.34	kJ/mol	Joback Calculated Property
log10WS	-1.32		Crippen Calculated Property
logPoct/wat	1.638		Crippen Calculated Property
McVol	149.440	ml/mol	McGowan Calculated Property
Pc	3149.09	kPa	Joback Calculated Property
Inp	[1893.00; 1893.00]
Inp	1893.00		NIST
Inp	1893.00		NIST
Tboil	563.79	K	Joback Calculated Property
Tc	780.74	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Alyssin.

Sources

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

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