Chemical Properties of Propane, 1-isothiocyanato- (CAS 628-30-8)

InChI

InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3

InChI Key

KKASGUHLXWAKEZ-UHFFFAOYSA-N

Formula

C4H7NS

SMILES

CCCN=C=S

Molecular Weight¹

101.17

CAS

628-30-8

Other Names

• Isothiocyanic acid, propyl ester
• n-Propyl isothiocyanate
• Propyl isothiocyanate
• Isothiocyanic acid n-propyl ester

• 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.
• 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	158.18	kJ/mol	Joback Calculated Property
ΔvapH°	34.94	kJ/mol	Joback Calculated Property
log10WS	-1.43		Crippen Calculated Property
logPoct/wat	1.499		Crippen Calculated Property
McVol	84.950	ml/mol	McGowan Calculated Property
Pc	4005.77	kPa	Joback Calculated Property
Inp	[880.90; 880.90]
Inp	880.90		NIST
Inp	880.90		NIST
Tboil	436.87	K	Joback Calculated Property
Tc	657.70	K	Joback Calculated Property

Similar Compounds

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

Sources

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

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