- InChI
- InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
- InChI Key
- JGOAIQNSOGZNBX-UHFFFAOYSA-N
- Formula
- C20H25NO2
- SMILES
-
CCN(CC)CCOC(=O)C(c1ccccc1)c1cc
ccc1 - Molecular Weight1
- 311.42
- Other Names
-
- 2-Diethylaminoethyl diphenylacetate
- 2-Diethylaminoethylester kyseliny difenyloctove
- Acetic acid, diphenyl-, 2-(diethylamino)ethyl ester
- Adiphenin
- Benzeneacetic acid, .alpha.-phenyl-, 2-(diethylamino)ethyl ester
- Difacil
- Diphacil
- Diphacyl
- Diphenylacetic acid diethylaminoethyl ester
- Diphenylacetic acid, 2-(diethylamino)ethyl ester
- Diphenylacetyldiethylaminoethanol
- Patrovine
- SKF 962A
- Spasmolytin
- Transentine
- Tranzetil
- Trasentin
- Trasentine
- Trazentyna
- Vegantine
- Wegantyna
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 39.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.54 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -3.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.704 | Crippen Calculated Property | |
| McVol | 262.560 | ml/mol | McGowan Calculated Property |
| Inp | [2186.00; 2250.00] |
|
|
| Inp | 2210.00 | NIST | |
| Inp | 2192.00 | NIST | |
| Inp | 2193.00 | NIST | |
| Inp | 2220.00 | NIST | |
| Inp | 2186.00 | NIST | |
| Inp | Outlier 2250.00 | NIST | |
| Inp | 2186.00 | NIST | |
| Inp | 2220.00 | NIST | |
| Tboil | 642.82 | K | Relay (1.0) Calculated Property |
| Tfus | 386.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [346.77; 860.77] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -7.00660e+01 | |||
| Coefficient B | 1.82104e+00 | |||
| Coefficient C | -1.14780e-03 | |||
| Coefficient D | 2.57600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 346.77 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 441.93 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 525.67 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 598.81 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 662.17 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 716.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 762.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 801.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 834.10 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 860.77 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Adiphenine.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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property mean.
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