Chemical Properties of Sulforaphane (CAS 4478-93-7)

InChI

InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3

InChI Key

SUVMJBTUFCVSAD-UHFFFAOYSA-N

Formula

C6H11NOS2

SMILES

CS(=O)CCCCN=C=S

Molecular Weight¹

177.29

CAS

4478-93-7

• 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	-88.84	kJ/mol	Joback Calculated Property
ΔvapH°	52.12	kJ/mol	Joback Calculated Property
log10WS	-0.90		Crippen Calculated Property
logPoct/wat	1.248		Crippen Calculated Property
McVol	135.350	ml/mol	McGowan Calculated Property
Pc	3517.91	kPa	Joback Calculated Property
Inp	[1770.00; 1770.00]
Inp	1770.00		NIST
Inp	1770.00		NIST
Tboil	540.91	K	Joback Calculated Property
Tc	761.70	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sulforaphane.

Sources

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

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