- InChI
- InChI=1S/C14H21NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h4-6,10,16H,3,7-9,11H2,1-2H3
- InChI Key
- VFUGCQKESINERB-UHFFFAOYSA-N
- Formula
- C14H21NO
- SMILES
- CCCC1(c2cccc(O)c2)CCN(C)C1
- Molecular Weight1
- 219.32
- CAS
- 428-37-5
- Other Names
-
- CI 572
- Profadol
- A-2205
- 3-(m-Hydroxyphenyl)-1-methyl-3-propylpyrrolidine
- Pyrrolidine, 3-(m-hydroxyphenyl)-1-methyl-3-propyl-
- m-(1-Methyl-3-propyl-3-pyrrolidinyl)phenol
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.6238 | Relay (1.0) Calculated Property | |
| ΔfG° | 105.32 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -111.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 91.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.78 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.766 | Crippen Calculated Property | |
| McVol | 189.350 | ml/mol | McGowan Calculated Property |
| Pc | 2572.42 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1748.00; 1748.00] |
|
|
| Inp | 1748.00 | NIST | |
| Inp | 1748.00 | NIST | |
| Tboil | 592.55 | K | Relay (1.0) Calculated Property |
| Tc | 814.44 | K | Relay (1.0) Calculated Property |
| Tfus | 389.21 | K | Relay (1.0) Calculated Property |
| Vc | 0.650 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, m-(1-methyl-3-propyl-3-pyrrolidinyl)-.
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
- McGowan Method
- NIST Webbook
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