- InChI
- InChI=1S/C13H15NO3/c1-13(2,3)9-16-12(15)17-11-6-4-10(8-14)5-7-11/h4-7H,9H2,1-3H3
- InChI Key
- CCSBRWGQNDQNEB-UHFFFAOYSA-N
- Formula
- C13H15NO3
- SMILES
- CC(C)(C)COC(=O)Oc1ccc(C#N)cc1
- Molecular Weight1
- 233.26
- ω : Acentric Factor.
- 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).
- 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 | 0.6922 | Relay (1.0) Calculated Property | |
| ΔfG° | -41.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -411.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.120 | Crippen Calculated Property | |
| McVol | 184.960 | ml/mol | McGowan Calculated Property |
| Pc | 2210.37 | kPa | Joback Calculated Property |
| Inp | 1733.00 | NIST | |
| Tboil | 589.23 | K | Relay (1.0) Calculated Property |
| Tc | 779.09 | K | Relay (1.0) Calculated Property |
| Tfus | 400.76 | K | Relay (1.0) Calculated Property |
| Vc | 0.677 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [499.39; 562.83] | J/mol×K | [726.06; 951.61] | 
|
| Cp,gas | 499.39 | J/mol×K | 726.06 | Joback Calculated Property |
| Cp,gas | 512.27 | J/mol×K | 763.65 | Joback Calculated Property |
| Cp,gas | 524.18 | J/mol×K | 801.24 | Joback Calculated Property |
| Cp,gas | 535.16 | J/mol×K | 838.83 | Joback Calculated Property |
| Cp,gas | 545.25 | J/mol×K | 876.43 | Joback Calculated Property |
| Cp,gas | 554.46 | J/mol×K | 914.02 | Joback Calculated Property |
| Cp,gas | 562.83 | J/mol×K | 951.61 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Carbonic acid, neopentyl 4-cyanophenyl ester.
Sources
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