- InChI
- InChI=1S/C17H19NO2/c1-4-5-6-16(11-13(2)3)20-17(19)15-9-7-14(12-18)8-10-15/h7-10,13,16H,4,11H2,1-3H3
- InChI Key
- MOIOXTMHXLNGKS-UHFFFAOYSA-N
- Formula
- C17H19NO2
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1ccc(C#N)
cc1 - Molecular Weight1
- 269.34
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | 292.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 12.67 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.38 | kJ/mol | Joback Calculated Property |
| log10WS | -5.08 | Crippen Calculated Property | |
| logPoct/wat | 3.543 | Crippen Calculated Property | |
| McVol | 226.850 | ml/mol | McGowan Calculated Property |
| Pc | 1830.98 | kPa | Joback Calculated Property |
| Inp | [1953.00; 1953.00] |
|
|
| Inp | 1953.00 | NIST | |
| Inp | 1953.00 | NIST | |
| Tboil | 806.51 | K | Joback Calculated Property |
| Tc | 1038.13 | K | Joback Calculated Property |
| Tfus | 533.54 | K | Joback Calculated Property |
| Vc | 0.879 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [638.22; 707.73] | J/mol×K | [806.51; 1038.13] |
|
| Cp,gas | 638.22 | J/mol×K | 806.51 | Joback Calculated Property |
| Cp,gas | 652.42 | J/mol×K | 845.11 | Joback Calculated Property |
| Cp,gas | 665.53 | J/mol×K | 883.72 | Joback Calculated Property |
| Cp,gas | 677.58 | J/mol×K | 922.32 | Joback Calculated Property |
| Cp,gas | 688.61 | J/mol×K | 960.92 | Joback Calculated Property |
| Cp,gas | 698.65 | J/mol×K | 999.53 | Joback Calculated Property |
| Cp,gas | 707.73 | J/mol×K | 1038.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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