Chemical Properties of Homocysteine, N(O,S)-ethoxycarbonyl, (S)-(+)-3-methyl-2-butyl ester

InChI

InChI=1S/C15H27NO6S/c1-6-20-14(18)16-12(8-9-23-15(19)21-7-2)13(17)22-11(5)10(3)4/h10-12H,6-9H2,1-5H3,(H,16,18)/t11-,12?/m1/s1

InChI Key

USMTUXCTEQBQQN-JHJMLUEUSA-N

Formula

C15H27NO6S

SMILES

CCOC(=O)NC(CCSC(=O)OCC)C(=O)OC(C)C(C)C

Molecular Weight¹

349.44

• 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°	-511.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-1007.83	kJ/mol	Joback Calculated Property
ΔfusH°	41.63	kJ/mol	Joback Calculated Property
ΔvapH°	88.54	kJ/mol	Joback Calculated Property
log10WS	-3.70		Crippen Calculated Property
logPoct/wat	2.969		Crippen Calculated Property
McVol	270.860	ml/mol	McGowan Calculated Property
Pc	1644.42	kPa	Joback Calculated Property
Inp	[2188.40; 2197.30]
Inp	2188.40		NIST
Inp	2197.30		NIST
Inp	2188.40		NIST
Tboil	889.10	K	Joback Calculated Property
Tc	1097.41	K	Joback Calculated Property
Tfus	517.35	K	Joback Calculated Property
Vc	1.018	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[843.88; 902.18]	J/mol×K	[889.10; 1097.41]
Cp,gas	843.88	J/mol×K	889.10	Joback Calculated Property
Cp,gas	856.88	J/mol×K	923.82	Joback Calculated Property
Cp,gas	868.59	J/mol×K	958.54	Joback Calculated Property
Cp,gas	878.98	J/mol×K	993.26	Joback Calculated Property
Cp,gas	888.05	J/mol×K	1027.97	Joback Calculated Property
Cp,gas	895.78	J/mol×K	1062.69	Joback Calculated Property
Cp,gas	902.18	J/mol×K	1097.41	Joback Calculated Property

Similar Compounds

Find more compounds similar to Homocysteine, N(O,S)-ethoxycarbonyl, (S)-(+)-3-methyl-2-butyl ester.

Sources

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

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