- InChI
- InChI=1S/C20H23NO2/c21-13-14-1-3-18(4-2-14)19(22)23-6-5-20-10-15-7-16(11-20)9-17(8-15)12-20/h1-4,15-17H,5-12H2
- InChI Key
- AZWYYPCUJHQVSQ-UHFFFAOYSA-N
- Formula
- C20H23NO2
- SMILES
-
N#Cc1ccc(C(=O)OCCC23CC4CC(CC(C
4)C2)C3)cc1 - Molecular Weight1
- 309.40
- 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 | 0.7201 | Relay (1.0) Calculated Property | |
| ΔfG° | 276.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -326.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 113.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.43 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.322 | Crippen Calculated Property | |
| McVol | 245.140 | ml/mol | McGowan Calculated Property |
| Pc | 1774.35 | kPa | Joback Calculated Property |
| Inp | [2509.00; 2509.00] |
|
|
| Inp | 2509.00 | NIST | |
| Inp | 2509.00 | NIST | |
| Tboil | 692.44 | K | Relay (1.0) Calculated Property |
| Tc | 977.37 | K | Relay (1.0) Calculated Property |
| Tfus | 481.34 | K | Relay (1.0) Calculated Property |
| Vc | 0.897 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [814.46; 935.17] | J/mol×K | [887.09; 1129.93] |
|
| Cp,gas | 814.46 | J/mol×K | 887.09 | Joback Calculated Property |
| Cp,gas | 833.86 | J/mol×K | 927.56 | Joback Calculated Property |
| Cp,gas | 853.18 | J/mol×K | 968.04 | Joback Calculated Property |
| Cp,gas | 872.69 | J/mol×K | 1008.51 | Joback Calculated Property |
| Cp,gas | 892.68 | J/mol×K | 1048.98 | Joback Calculated Property |
| Cp,gas | 913.41 | J/mol×K | 1089.45 | Joback Calculated Property |
| Cp,gas | 935.17 | J/mol×K | 1129.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, 2-(1-adamantyl)ethyl ester.
Sources
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