Chemical Properties of l-Cysteine, N,S-bis(5-chlorovaleryl)-, methyl ester

InChI

InChI=1S/C14H23Cl2NO4S/c1-21-14(20)11(17-12(18)6-2-4-8-15)10-22-13(19)7-3-5-9-16/h11H,2-10H2,1H3,(H,17,18)

InChI Key

ICIWTKWNAHYPRV-UHFFFAOYSA-N

Formula

C14H23Cl2NO4S

SMILES

COC(=O)C(CSC(=O)CCCCCl)NC(=O)CCCCCl

Molecular Weight¹

372.31

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.8568		Relay (1.0) Calculated Property
ΔfG°	-328.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-925.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.10	kJ/mol	Joback Calculated Property
ΔvapH°	110.31	kJ/mol	Relay (1.0) Calculated Property
IE	9.50	eV	Relay (1.0) Calculated Property
log10WS	-3.48		Relay (1.0) Calculated Property
logPoct/wat	2.722		Crippen Calculated Property
McVol	269.510	ml/mol	McGowan Calculated Property
Pc	1699.10	kPa	Joback Calculated Property
Inp	[2892.00; 2892.00]
Inp	2892.00		NIST
Inp	2892.00		NIST
Tboil	620.46	K	Relay (1.0) Calculated Property
Tc	862.37	K	Relay (1.0) Calculated Property
Tfus	340.41	K	Relay (1.0) Calculated Property
Vc	0.918	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[777.45; 830.53]	J/mol×K	[897.12; 1109.01]
Cp,gas	777.45	J/mol×K	897.12	Joback Calculated Property
Cp,gas	788.83	J/mol×K	932.43	Joback Calculated Property
Cp,gas	799.17	J/mol×K	967.75	Joback Calculated Property
Cp,gas	808.49	J/mol×K	1003.06	Joback Calculated Property
Cp,gas	816.81	J/mol×K	1038.38	Joback Calculated Property
Cp,gas	824.15	J/mol×K	1073.69	Joback Calculated Property
Cp,gas	830.53	J/mol×K	1109.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Cysteine, N,S-bis(5-chlorovaleryl)-, methyl ester.

Sources

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

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