Chemical Properties of Cyclohexane, isothiocyanato- (CAS 1122-82-3)

InChI

InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2

InChI Key

MZSJGCPBOVTKHR-UHFFFAOYSA-N

Formula

C7H11NS

SMILES

S=C=NC1CCCCC1

Molecular Weight¹

141.23

CAS

1122-82-3

Other Names

• Cyclohexyl isothiocyanate
• Isothiocyanatocyclohexane
• Isothiocyanic acid, cyclohexyl ester
• Cyclohexyl isothiocyanate, isothiocyanato-
• Cyclohexyl-isothiocyanat
• Isothiocyanocyclohexane
• Cyclohexane isothiocyanate

• 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.
• I : 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	150.58	kJ/mol	Joback Calculated Property
ΔvapH°	42.05	kJ/mol	Joback Calculated Property
log10WS	-2.69		Crippen Calculated Property
logPoct/wat	2.422		Crippen Calculated Property
McVol	116.360	ml/mol	McGowan Calculated Property
Pc	3615.89	kPa	Joback Calculated Property
Inp	[1231.00; 1260.00]
Inp	1231.00		NIST
Inp	1260.00		NIST
I	[1660.00; 1670.00]
I	1667.00		NIST
I	1660.00		NIST
I	1670.00		NIST
I	1670.00		NIST
I	1666.00		NIST
I	1666.00		NIST
Tboil	525.06	K	Joback Calculated Property
Tc	781.13	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexane, isothiocyanato-.

Sources

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

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