Chemical Properties of n-Pentyl isothiocyanate (CAS 629-12-9)

InChI

InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3

InChI Key

SGHJUJBYMSVAJY-UHFFFAOYSA-N

Formula

C6H11NS

SMILES

CCCCCN=C=S

Molecular Weight¹

129.22

CAS

629-12-9

Other Names

• Pentyl isothiocyanate
• n-Amyl isothiocyanate
• Pentane, 1-isothiocyanato-

• 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	116.90	kJ/mol	Joback Calculated Property
ΔvapH°	39.39	kJ/mol	Joback Calculated Property
log10WS	-2.27		Crippen Calculated Property
logPoct/wat	2.279		Crippen Calculated Property
McVol	113.130	ml/mol	McGowan Calculated Property
Pc	3184.73	kPa	Joback Calculated Property
Inp	[1062.00; 1112.00]
Inp	1079.40		NIST
Inp	Outlier 1112.00		NIST
Inp	1062.00		NIST
Inp	1077.00		NIST
Inp	1077.00		NIST
Inp	1079.40		NIST
I	[1473.00; 1540.00]
I	1540.00		NIST
I	1473.00		NIST
I	1540.00		NIST
I	1473.00		NIST
Tboil	482.63	K	Joback Calculated Property
Tc	697.10	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to n-Pentyl isothiocyanate.

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.