- InChI
- InChI=1S/C13H17N/c1-3-14(4-2)12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,3-4,12H2,1-2H3
- InChI Key
- NGTMXVYXKKHDPO-UHFFFAOYSA-N
- Formula
- C13H17N
- SMILES
- CCN(CC)CC#Cc1ccccc1
- Molecular Weight1
- 187.28
- CAS
- 22396-72-1
- Other Names
-
- 2-Propynylamine, N,N-diethyl-3-phenyl-
- N,N-Diethyl-3-phenyl-2-propynylamine
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 284.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.61 | kJ/mol | Joback Calculated Property |
| IE | 7.58 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.380 | Crippen Calculated Property | |
| McVol | 171.650 | ml/mol | McGowan Calculated Property |
| Tboil | 521.78 | K | Relay (1.0) Calculated Property |
| Tfus | 234.86 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 418.50 ± 0.50 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.61; 548.39] | 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 | -3.59670e+01 | |||
| Coefficient B | 1.13404e+00 | |||
| Coefficient C | -7.35060e-04 | |||
| Coefficient D | 1.85380e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 222.61 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 281.44 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 333.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 378.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 418.11 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 452.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 481.92 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 507.39 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 529.35 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 548.39 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Diethylamino-1-phenylpropyne.
Sources
- 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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