Chemical Properties of Heptane, 1-isothiocyanato- (CAS 4426-83-9)

InChI

InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3

InChI Key

LIPUQNPCPLDDBO-UHFFFAOYSA-N

Formula

C8H15NS

SMILES

CCCCCCCN=C=S

Molecular Weight¹

157.28

CAS

4426-83-9

Other Names

• n-Heptyl isothiocyanate
• Heptyl 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	75.62	kJ/mol	Joback Calculated Property
ΔvapH°	43.84	kJ/mol	Joback Calculated Property
log10WS	-3.10		Crippen Calculated Property
logPoct/wat	3.060		Crippen Calculated Property
McVol	141.310	ml/mol	McGowan Calculated Property
Pc	2592.49	kPa	Joback Calculated Property
Inp	[1228.90; 1264.40]
Inp	1228.90		NIST
Inp	1264.00		NIST
Inp	1264.40		NIST
Inp	1253.00		NIST
Inp	1228.90		NIST
I	[1636.00; 1696.00]
I	1696.00		NIST
I	1636.00		NIST
Tboil	528.39	K	Joback Calculated Property
Tc	736.35	K	Joback Calculated Property

Similar Compounds

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

Sources

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

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