Chemical Properties of Diethyl 2-isothiocyanatoglutarate (CAS 58560-28-4)

InChI

InChI=1S/C10H15NO4S/c1-3-14-9(12)6-5-8(11-7-16)10(13)15-4-2/h8H,3-6H2,1-2H3

InChI Key

BEIMBFWLTYKYLU-UHFFFAOYSA-N

Formula

C10H15NO4S

SMILES

CCOC(=O)CCC(N=C=S)C(=O)OCC

Molecular Weight¹

245.29

CAS

58560-28-4

Other Names

• 2-Isothiocyanato-pentanedioic acid diethyl ester
• Glutaric acid, 2-isothiocyanato-, diethyl 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	-460.54	kJ/mol	Joback Calculated Property
ΔvapH°	66.22	kJ/mol	Joback Calculated Property
log10WS	-1.78		Crippen Calculated Property
logPoct/wat	1.364		Crippen Calculated Property
McVol	184.370	ml/mol	McGowan Calculated Property
Pc	2365.67	kPa	Joback Calculated Property
Inp	[1659.60; 1659.60]
Inp	1659.60		NIST
Inp	1659.60		NIST
Tboil	726.29	K	Joback Calculated Property
Tc	941.32	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethyl 2-isothiocyanatoglutarate.

Sources

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

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