Chemical Properties of Ethyl 4-isothiocyanatobutyrate (CAS 17126-65-7)

InChI

InChI=1S/C7H11NO2S/c1-2-10-7(9)4-3-5-8-6-11/h2-5H2,1H3

InChI Key

FAGABVVHWPYGBK-UHFFFAOYSA-N

Formula

C7H11NO2S

SMILES

CCOC(=O)CCCN=C=S

Molecular Weight¹

173.23

CAS

17126-65-7

Other Names

• Ethyl 4-isothiocyanatobutanoate
• 4-Isothiocyanato-butyric acid ethyl ester
• Butyric acid, 4-isothiocyanato-, ethyl 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	-148.54	kJ/mol	Joback Calculated Property
ΔvapH°	50.77	kJ/mol	Joback Calculated Property
log10WS	-1.55		Crippen Calculated Property
logPoct/wat	1.433		Crippen Calculated Property
McVol	134.660	ml/mol	McGowan Calculated Property
Pc	3012.33	kPa	Joback Calculated Property
Inp	[1346.80; 1346.80]
Inp	1346.80		NIST
Inp	1346.80		NIST
Tboil	581.80	K	Joback Calculated Property
Tc	799.17	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Ethyl 4-isothiocyanatobutyrate.

Sources

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

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