Chemical Properties of Diethyl 2-isothiocyanatoglutarate

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

245.30

Other Names

• 2-Isothiocyanato-pentanedioic acid diethyl ester
• Glutaric acid, 2-isothiocyanato-, diethyl ester

• ω : Acentric Factor.
• 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).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6014		Relay (1.0) Calculated Property
ΔfH°gas	-610.95	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	76.13	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.12		Relay (1.0) 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	543.19	K	Relay (1.0) Calculated Property
Tc	745.57	K	Relay (1.0) Calculated Property
Tfus	282.50	K	Relay (1.0) Calculated Property
Vc	0.655	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Diethyl 2-isothiocyanatoglutarate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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