- InChI
- InChI=1S/C12H17NO3S/c1-2-3-8-16-11(14)6-7-13-12(15)10-5-4-9-17-10/h4-5,9H,2-3,6-8H2,1H3,(H,13,15)
- InChI Key
- UIDZMYUGPOKBEQ-UHFFFAOYSA-N
- Formula
- C12H17NO3S
- SMILES
- CCCCOC(=O)CCNC(=O)c1cccs1
- Molecular Weight1
- 255.33
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7377 | Relay (1.0) Calculated Property | |
| ΔfG° | -181.05 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -518.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 86.20 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.92 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.96 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.211 | Crippen Calculated Property | |
| McVol | 195.820 | ml/mol | McGowan Calculated Property |
| Pc | 2206.49 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2127.00; 2127.00] |
|
|
| Inp | 2127.00 | NIST | |
| Inp | 2127.00 | NIST | |
| Tboil | 609.38 | K | Relay (1.0) Calculated Property |
| Tc | 815.87 | K | Relay (1.0) Calculated Property |
| Tfus | 315.76 | K | Relay (1.0) Calculated Property |
| Vc | 0.709 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Alanine, N-(thiophene-2-carbonyl)-, butyl 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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