Chemical Properties of 1-Isothiocyanato-6-(methylsulfinyl)hexane (CAS 4430-35-7)

InChI

InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3

InChI Key

XQZVZULJKVALRI-UHFFFAOYSA-N

Formula

C8H15NOS2

SMILES

CS(=O)CCCCCCN=C=S

Molecular Weight¹

205.34

CAS

4430-35-7

• 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	-130.12	kJ/mol	Joback Calculated Property
ΔvapH°	56.57	kJ/mol	Joback Calculated Property
log10WS	-1.74		Crippen Calculated Property
logPoct/wat	2.028		Crippen Calculated Property
McVol	163.530	ml/mol	McGowan Calculated Property
Pc	2835.36	kPa	Joback Calculated Property
Inp	[2009.40; 2009.40]
Inp	2009.40		NIST
Inp	2009.40		NIST
Tboil	586.67	K	Joback Calculated Property
Tc	799.93	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Isothiocyanato-6-(methylsulfinyl)hexane.

Sources

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

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