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

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2553		Relay (1.0) Calculated Property
ΔfG°	207.43	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	75.72	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	53.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.83	eV	Relay (1.0) Calculated Property
log10WS	-3.34		Relay (1.0) 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	461.82	K	Relay (1.0) Calculated Property
Tc	715.79	K	Relay (1.0) Calculated Property
Tfus	275.75	K	Relay (1.0) Calculated Property
Vc	0.386	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexane, isothiocyanato-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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