Chemical Properties of (4-isothiocyanatobutyl)benzene (CAS 61499-10-3)

InChI

InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2

InChI Key

CCBQOLFAKKAMLD-UHFFFAOYSA-N

Formula

C11H13NS

SMILES

S=C=NCCCCc1ccccc1

Molecular Weight¹

191.29

CAS

61499-10-3

• 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	250.23	kJ/mol	Joback Calculated Property
ΔvapH°	52.80	kJ/mol	Joback Calculated Property
log10WS	-3.46		Crippen Calculated Property
logPoct/wat	3.112		Crippen Calculated Property
McVol	159.820	ml/mol	McGowan Calculated Property
Pc	2709.85	kPa	Joback Calculated Property
Inp	[1697.80; 1697.80]
Inp	1697.80		NIST
Inp	1697.80		NIST
Tboil	623.71	K	Joback Calculated Property
Tc	866.61	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to (4-isothiocyanatobutyl)benzene.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.