Chemical Properties of Iberin (CAS 505-44-2)

InChI

InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3

InChI Key

LELAOEBVZLPXAZ-UHFFFAOYSA-N

Formula

C5H9NOS2

SMILES

CS(=O)CCCN=C=S

Molecular Weight¹

163.26

CAS

505-44-2

• 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	-68.20	kJ/mol	Joback Calculated Property
ΔvapH°	49.89	kJ/mol	Joback Calculated Property
log10WS	-0.48		Crippen Calculated Property
logPoct/wat	0.858		Crippen Calculated Property
McVol	121.260	ml/mol	McGowan Calculated Property
Pc	3955.54	kPa	Joback Calculated Property
Inp	[1618.00; 1618.00]
Inp	1618.00		NIST
Inp	1618.00		NIST
Tboil	518.03	K	Joback Calculated Property
Tc	742.76	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Iberin.

Sources

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

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