- InChI
- InChI=1S/C12H13NO3/c1-9(2)8-15-12(14)16-11-5-3-10(7-13)4-6-11/h3-6,9H,8H2,1-2H3
- InChI Key
- XBVVGRKZEILKCZ-UHFFFAOYSA-N
- Formula
- C12H13NO3
- SMILES
- CC(C)COC(=O)Oc1ccc(C#N)cc1
- Molecular Weight1
- 219.24
- 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° | -55.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -283.37 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.90 | kJ/mol | Joback Calculated Property |
| log10WS | -3.22 | Crippen Calculated Property | |
| logPoct/wat | 2.730 | Crippen Calculated Property | |
| McVol | 170.870 | ml/mol | McGowan Calculated Property |
| Pc | 2398.22 | kPa | Joback Calculated Property |
| Inp | 1703.00 | NIST | |
| Tboil | 705.97 | K | Joback Calculated Property |
| Tc | 927.78 | K | Joback Calculated Property |
| Tfus | 408.32 | K | Joback Calculated Property |
| Vc | 0.661 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [445.57; 506.55] | J/mol×K | [705.97; 927.78] | 
|
| Cp,gas | 445.57 | J/mol×K | 705.97 | Joback Calculated Property |
| Cp,gas | 457.84 | J/mol×K | 742.94 | Joback Calculated Property |
| Cp,gas | 469.27 | J/mol×K | 779.91 | Joback Calculated Property |
| Cp,gas | 479.85 | J/mol×K | 816.88 | Joback Calculated Property |
| Cp,gas | 489.59 | J/mol×K | 853.85 | Joback Calculated Property |
| Cp,gas | 498.49 | J/mol×K | 890.81 | Joback Calculated Property |
| Cp,gas | 506.55 | J/mol×K | 927.78 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Carbonic acid, isobutyl 4-cyanophenyl ester.
Sources
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