Chemical Properties of l-Cysteine, N,S-bis(3-trifluoromethylbenzoyl)-, methyl ester

InChI

InChI=1S/C20H15F6NO4S/c1-31-17(29)15(27-16(28)11-4-2-6-13(8-11)19(21,22)23)10-32-18(30)12-5-3-7-14(9-12)20(24,25)26/h2-9,15H,10H2,1H3,(H,27,28)

InChI Key

KTBISDVHBDFTHU-UHFFFAOYSA-N

Formula

C20H15F6NO4S

SMILES

COC(=O)C(CSC(=O)c1cccc(C(F)(F)F)c1)NC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

479.39

• 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	0.8416		Relay (1.0) Calculated Property
ΔfG°	-1211.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-1770.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.20	kJ/mol	Joback Calculated Property
ΔvapH°	122.99	kJ/mol	Relay (1.0) Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
log10WS	-6.16		Relay (1.0) Calculated Property
logPoct/wat	4.569		Crippen Calculated Property
McVol	292.670	ml/mol	McGowan Calculated Property
Pc	1564.75	kPa	Joback Calculated Property
Inp	[2663.00; 2663.00]
Inp	2663.00		NIST
Inp	2663.00		NIST
Tboil	680.03	K	Relay (1.0) Calculated Property
Tc	958.05	K	Relay (1.0) Calculated Property
Tfus	382.53	K	Relay (1.0) Calculated Property
Vc	1.031	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[905.76; 944.04]	J/mol×K	[1012.02; 1244.14]
Cp,gas	905.76	J/mol×K	1012.02	Joback Calculated Property
Cp,gas	914.15	J/mol×K	1050.71	Joback Calculated Property
Cp,gas	921.58	J/mol×K	1089.39	Joback Calculated Property
Cp,gas	928.19	J/mol×K	1128.08	Joback Calculated Property
Cp,gas	934.06	J/mol×K	1166.77	Joback Calculated Property
Cp,gas	939.31	J/mol×K	1205.45	Joback Calculated Property
Cp,gas	944.04	J/mol×K	1244.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Cysteine, N,S-bis(3-trifluoromethylbenzoyl)-, methyl ester.

Sources

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

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