Chemical Properties of «beta»-Alanine, N-(thiophene-2-carbonyl)-, dodecyl ester

InChI

InChI=1S/C20H33NO3S/c1-2-3-4-5-6-7-8-9-10-11-16-24-19(22)14-15-21-20(23)18-13-12-17-25-18/h12-13,17H,2-11,14-16H2,1H3,(H,21,23)

InChI Key

GYKCVDVWKQCLRM-UHFFFAOYSA-N

Formula

C20H33NO3S

SMILES

CCCCCCCCCCCCOC(=O)CCNC(=O)c1cccs1

Molecular Weight¹

367.55

• 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	1.0403		Relay (1.0) Calculated Property
ΔfG°	-110.76	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-694.43	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	114.67	kJ/mol	Relay (1.0) Calculated Property
IE	9.03	eV	Relay (1.0) Calculated Property
log10WS	-5.73		Relay (1.0) Calculated Property
logPoct/wat	5.332		Crippen Calculated Property
McVol	308.540	ml/mol	McGowan Calculated Property
Pc	1275.53	kPa	Relay (1.0-beta) Calculated Property
Inp	[3052.00; 3052.00]
Inp	3052.00		NIST
Inp	3052.00		NIST
Tboil	665.22	K	Relay (1.0) Calculated Property
Tc	884.31	K	Relay (1.0) Calculated Property
Tfus	339.19	K	Relay (1.0) Calculated Property
Vc	1.144	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(thiophene-2-carbonyl)-, dodecyl 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
• McGowan Method
• NIST Webbook

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