Chemical Properties of Butane, 1-isothiocyanato-3-methyl- (CAS 628-03-5)

InChI

InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3

InChI Key

JATNWMBUDXLMEO-UHFFFAOYSA-N

Formula

C6H11NS

SMILES

CC(C)CCN=C=S

Molecular Weight¹

129.22

CAS

628-03-5

Other Names

• 3-Methylbutyl 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	111.62	kJ/mol	Joback Calculated Property
ΔvapH°	39.00	kJ/mol	Joback Calculated Property
log10WS	-2.03		Crippen Calculated Property
logPoct/wat	2.135		Crippen Calculated Property
McVol	113.130	ml/mol	McGowan Calculated Property
Pc	3213.68	kPa	Joback Calculated Property
Inp	[1025.00; 1040.70]
Inp	1040.70		NIST
Inp	1025.00		NIST
Inp	1036.00		NIST
I	1418.00		NIST
Tboil	482.19	K	Joback Calculated Property
Tc	701.74	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butane, 1-isothiocyanato-3-methyl-.

Sources

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

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