- InChI
- InChI=1S/C19H21NO2/c20-11-13-1-3-17(4-2-13)18(21)22-12-19-8-14-5-15(9-19)7-16(6-14)10-19/h1-4,14-16H,5-10,12H2
- InChI Key
- YCAOTPGYMYJDPX-UHFFFAOYSA-N
- Formula
- C19H21NO2
- SMILES
-
N#Cc1ccc(C(=O)OCC23CC4CC(CC(C4
)C2)C3)cc1 - Molecular Weight1
- 295.38
- 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° | 268.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -83.21 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.91 | kJ/mol | Joback Calculated Property |
| log10WS | -4.97 | Crippen Calculated Property | |
| logPoct/wat | 3.931 | Crippen Calculated Property | |
| McVol | 231.050 | ml/mol | McGowan Calculated Property |
| Pc | 1927.05 | kPa | Joback Calculated Property |
| Inp | [2412.20; 2412.20] |
|
|
| Inp | 2412.20 | NIST | |
| Inp | 2412.20 | NIST | |
| Tboil | 864.21 | K | Joback Calculated Property |
| Tc | 1110.81 | K | Joback Calculated Property |
| Tfus | 549.94 | K | Joback Calculated Property |
| Vc | 0.901 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [755.11; 870.95] | J/mol×K | [864.21; 1110.81] |
|
| Cp,gas | 755.11 | J/mol×K | 864.21 | Joback Calculated Property |
| Cp,gas | 773.88 | J/mol×K | 905.31 | Joback Calculated Property |
| Cp,gas | 792.49 | J/mol×K | 946.41 | Joback Calculated Property |
| Cp,gas | 811.21 | J/mol×K | 987.51 | Joback Calculated Property |
| Cp,gas | 830.34 | J/mol×K | 1028.61 | Joback Calculated Property |
| Cp,gas | 850.16 | J/mol×K | 1069.71 | Joback Calculated Property |
| Cp,gas | 870.95 | J/mol×K | 1110.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, 1-adamantylmethyl ester.
Sources
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