Chemical Properties of Hexane, 1-isothiocyanato- (CAS 4404-45-9)

InChI

InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

InChI Key

WXYAXKKXIGHXDS-UHFFFAOYSA-N

Formula

C7H13NS

SMILES

CCCCCCN=C=S

Molecular Weight¹

143.25

CAS

4404-45-9

Other Names

• Isothiocyanic acid, hexyl ester
• Hexyl isothiocyanate
• n-Hexyl isothiocyanate
• 1-hexyl 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	96.26	kJ/mol	Joback Calculated Property
ΔvapH°	41.62	kJ/mol	Joback Calculated Property
log10WS	-2.69		Crippen Calculated Property
logPoct/wat	2.670		Crippen Calculated Property
McVol	127.220	ml/mol	McGowan Calculated Property
Pc	2865.80	kPa	Joback Calculated Property
Inp	[1181.20; 1199.00]
Inp	1181.20		NIST
Inp	1199.00		NIST
Inp	1185.00		NIST
I	[1581.00; 1588.00]
I	1588.00		NIST
I	1581.00		NIST
I	1582.00		NIST
Tboil	505.51	K	Joback Calculated Property
Tc	716.71	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 1-isothiocyanato-.

Sources

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

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