Chemical Properties of l-Cysteine, N,S-bis(2,3,4-trifluorobenzoyl)-, methyl ester

InChI

InChI=1S/C18H11F6NO4S/c1-29-17(27)11(25-16(26)7-2-4-9(19)14(23)12(7)21)6-30-18(28)8-3-5-10(20)15(24)13(8)22/h2-5,11H,6H2,1H3,(H,25,26)

InChI Key

VRQOUSHWGOOMRB-UHFFFAOYSA-N

Formula

C18H11F6NO4S

SMILES

COC(=O)C(CSC(=O)c1ccc(F)c(F)c1F)NC(=O)c1ccc(F)c(F)c1F

Molecular Weight¹

451.34

• 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).
• 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
ΔfG°	-1272.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-1567.17	kJ/mol	Joback Calculated Property
ΔfusH°	58.29	kJ/mol	Joback Calculated Property
ΔvapH°	94.80	kJ/mol	Joback Calculated Property
log10WS	-6.31		Crippen Calculated Property
logPoct/wat	3.366		Crippen Calculated Property
McVol	264.490	ml/mol	McGowan Calculated Property
Pc	1687.95	kPa	Joback Calculated Property
Inp	[2688.00; 2688.00]
Inp	2688.00		NIST
Inp	2688.00		NIST
Tboil	992.64	K	Joback Calculated Property
Tc	1218.58	K	Joback Calculated Property
Tfus	668.20	K	Joback Calculated Property
Vc	1.054	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[783.19; 807.27]	J/mol×K	[992.64; 1218.58]
Cp,gas	783.19	J/mol×K	992.64	Joback Calculated Property
Cp,gas	790.27	J/mol×K	1030.30	Joback Calculated Property
Cp,gas	796.11	J/mol×K	1067.95	Joback Calculated Property
Cp,gas	800.72	J/mol×K	1105.61	Joback Calculated Property
Cp,gas	804.10	J/mol×K	1143.27	Joback Calculated Property
Cp,gas	806.28	J/mol×K	1180.92	Joback Calculated Property
Cp,gas	807.27	J/mol×K	1218.58	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Cysteine, N,S-bis(2,3,4-trifluorobenzoyl)-, methyl ester.

Sources

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

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