Chemical Properties of Cystathionine, N,N'-bis(dimethylaminomethylene)-, diethyl ester

InChI

InChI=1S/C17H32N4O4S/c1-7-24-16(22)14(18-12-20(3)4)9-10-26-11-15(17(23)25-8-2)19-13-21(5)6/h12-15H,7-11H2,1-6H3

InChI Key

NCBAWTFQLBEJKQ-UHFFFAOYSA-N

Formula

C17H32N4O4S

SMILES

CCOC(=O)C(CCSCC(N=CN(C)C)C(=O)OCC)N=CN(C)C

Molecular Weight¹

388.52

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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	0.8778		Relay (1.0) Calculated Property
ΔfG°	-66.68	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-687.10	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	101.94	kJ/mol	Relay (1.0) Calculated Property
IE	7.38	eV	Relay (1.0) Calculated Property
log10WS	-1.84		Relay (1.0) Calculated Property
logPoct/wat	1.153		Crippen Calculated Property
McVol	312.940	ml/mol	McGowan Calculated Property
Pc	1157.71	kPa	Joback Calculated Property
Inp	[2644.00; 2644.00]
Inp	2644.00		NIST
Inp	2644.00		NIST
Tboil	654.77	K	Relay (1.0) Calculated Property
Tc	853.59	K	Relay (1.0) Calculated Property
Tfus	304.64	K	Relay (1.0) Calculated Property
Vc	1.101	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Cystathionine, N,N'-bis(dimethylaminomethylene)-, diethyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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