Chemical Properties of «beta»-Alanine, N-isobutyryl-, propyl ester

InChI

InChI=1S/C10H19NO3/c1-4-7-14-9(12)5-6-11-10(13)8(2)3/h8H,4-7H2,1-3H3,(H,11,13)

InChI Key

YRGUXIFUHXGBAZ-UHFFFAOYSA-N

Formula

C10H19NO3

SMILES

CCCOC(=O)CCN=C(O)C(C)C

Molecular Weight¹

201.26

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-694.70	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	86.29	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-1.56		Relay (1.0) Calculated Property
logPoct/wat	1.942		Crippen Calculated Property
McVol	170.750	ml/mol	McGowan Calculated Property
Pc	2200.01	kPa	Joback Calculated Property
Inp	[1508.00; 1508.00]
Inp	1508.00		NIST
Inp	1508.00		NIST
Tboil	545.46	K	Relay (1.0) Calculated Property
Tc	720.47	K	Relay (1.0) Calculated Property
Tfus	329.00	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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-isobutyryl-, propyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback 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.