Chemical Properties of 1-Isothiocyanato-7-(methylsulfinyl)heptane (CAS 129244-98-0)

InChI

InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3

InChI Key

OGYHCBGORZWBPH-UHFFFAOYSA-N

Formula

C9H17NOS2

SMILES

CS(=O)CCCCCCCN=C=S

Molecular Weight¹

219.37

CAS

129244-98-0

• 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	-150.76	kJ/mol	Joback Calculated Property
ΔvapH°	58.79	kJ/mol	Joback Calculated Property
log10WS	-2.16		Crippen Calculated Property
logPoct/wat	2.418		Crippen Calculated Property
McVol	177.620	ml/mol	McGowan Calculated Property
Pc	2566.29	kPa	Joback Calculated Property
Inp	[2139.00; 2139.00]
Inp	2139.00		NIST
Inp	2139.00		NIST
Tboil	609.55	K	Joback Calculated Property
Tc	819.33	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Isothiocyanato-7-(methylsulfinyl)heptane.

Sources

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

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