- InChI
- InChI=1S/C18H27NO3/c1-3-5-7-8-13-22-18(21)16-11-9-10-15(14-16)17(20)19-12-6-4-2/h9-11,14H,3-8,12-13H2,1-2H3,(H,19,20)
- InChI Key
- UTNNEVUSPMWSDJ-UHFFFAOYSA-N
- Formula
- C18H27NO3
- SMILES
-
CCCCCCOC(=O)c1cccc(C(O)=NCCCC)
c1 - Molecular Weight1
- 305.41
- 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 | 1.0646 | Relay (1.0) Calculated Property | |
| ΔfG° | -137.62 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -633.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 113.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.528 | Crippen Calculated Property | |
| McVol | 259.710 | ml/mol | McGowan Calculated Property |
| Pc | 1488.44 | kPa | Joback Calculated Property |
| Inp | [2590.00; 2590.00] |
|
|
| Inp | 2590.00 | NIST | |
| Inp | 2590.00 | NIST | |
| Tboil | 645.80 | K | Relay (1.0) Calculated Property |
| Tc | 860.74 | K | Relay (1.0) Calculated Property |
| Tfus | 343.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.955 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, monoamide, N-butyl-, hexyl 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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