- InChI
- InChI=1S/C13H21NO/c1-4-13(10(2)9-14-3)11-6-5-7-12(15)8-11/h5-8,10,13-15H,4,9H2,1-3H3
- InChI Key
- PQQINTFVECNXLC-UHFFFAOYSA-N
- Formula
- C13H21NO
- SMILES
- CCC(c1cccc(O)c1)C(C)CNC
- Molecular Weight1
- 207.31
- CAS
- 1246819-18-0
- 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 | 0.6491 | Relay (1.0) Calculated Property | |
| ΔfG° | 100.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -190.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.60 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.741 | Crippen Calculated Property | |
| McVol | 186.120 | ml/mol | McGowan Calculated Property |
| Pc | 2611.07 | kPa | Joback Calculated Property |
| Inp | [1711.10; 1711.10] |
|
|
| Inp | 1711.10 | NIST | |
| Inp | 1711.10 | NIST | |
| Tboil | 577.88 | K | Relay (1.0) Calculated Property |
| Tc | 788.24 | K | Relay (1.0) Calculated Property |
| Tfus | 387.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.613 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [509.03; 592.21] | J/mol×K | [653.43; 869.00] |
|
| Cp,gas | 509.03 | J/mol×K | 653.43 | Joback Calculated Property |
| Cp,gas | 525.06 | J/mol×K | 689.36 | Joback Calculated Property |
| Cp,gas | 540.12 | J/mol×K | 725.29 | Joback Calculated Property |
| Cp,gas | 554.27 | J/mol×K | 761.21 | Joback Calculated Property |
| Cp,gas | 567.62 | J/mol×K | 797.14 | Joback Calculated Property |
| Cp,gas | 580.23 | J/mol×K | 833.07 | Joback Calculated Property |
| Cp,gas | 592.21 | J/mol×K | 869.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to N-Desmethyltapentadol.
Sources
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