- InChI
- InChI=1S/C12H21NO2/c1-3-5-7-8-9-10-13-12(14)15-11-6-4-2/h2H,3,5-11H2,1H3,(H,13,14)
- InChI Key
- PDKJSRWSPUITJD-UHFFFAOYSA-N
- Formula
- C12H21NO2
- SMILES
- C#CCCOC(O)=NCCCCCCC
- Molecular Weight1
- 211.30
- 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 | 0.8121 | Relay (... Calculated Property | |
| ΔfG° | 75.56 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -340.03 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 94.39 | kJ/mol | Relay (... Calculated Property |
| IE | 9.53 | eV | Relay (... Calculated Property |
| log10WS | -3.45 | Relay (... Calculated Property | |
| logPoct/wat | 2.911 | Crippen Calculated Property | |
| McVol | 188.760 | ml/mol | McGowan Calculated Property |
| Pc | 1980.59 | kPa | Joback Calculated Property |
| Inp | [1827.00; 1827.00] |
|
|
| Inp | 1827.00 | NIST | |
| Inp | 1827.00 | NIST | |
| Tboil | 569.43 | K | Relay (... Calculated Property |
| Tc | 736.57 | K | Relay (... Calculated Property |
| Tfus | 314.71 | K | Relay (... Calculated Property |
| Vc | 0.671 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Carbonic acid, monoamide, N-heptyl-, but-3-yn-1-yl 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
- Joback Method
- McGowan Method
- NIST Webbook
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