Chemical Properties of .beta.-Alanine, N-(thiophene-2-carbonyl)-, propyl ester

InChI

InChI=1S/C11H15NO3S/c1-2-7-15-10(13)5-6-12-11(14)9-4-3-8-16-9/h3-4,8H,2,5-7H2,1H3,(H,12,14)

InChI Key

CTVHETOTZAHOOT-UHFFFAOYSA-N

Formula

C11H15NO3S

SMILES

CCCOC(=O)CCNC(=O)c1cccs1

Molecular Weight¹

241.31

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔvapH°	83.62	kJ/mol	Relay (1.0) Calculated Property
IE	8.93	eV	Relay (1.0) Calculated Property
log10WS	-2.65		Relay (1.0) Calculated Property
logPoct/wat	1.821		Crippen Calculated Property
McVol	181.730	ml/mol	McGowan Calculated Property
Pc	2340.85	kPa	Relay (1.0-beta) Calculated Property
Inp	[2021.00; 2021.00]
Inp	2021.00		NIST
Inp	2021.00		NIST
Tboil	603.96	K	Relay (1.0) Calculated Property
Tc	807.27	K	Relay (1.0) Calculated Property
Tfus	323.40	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to .beta.-Alanine, N-(thiophene-2-carbonyl)-, propyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.