- InChI
- InChI=1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/t16?,18?,20-/m1/s1
- InChI Key
- XPYLKZZOBVLVHB-OUNSHVDWSA-N
- Formula
- C20H37NO3
- SMILES
-
CCN(CC)CC(C)OC(=O)C1CCCCC1(O)C
1CCCCC1 - Molecular Weight1
- 339.51
- CAS
- 53716-44-2
- 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 | 0.7671 | Relay (1.0) Calculated Property | |
| ΔfG° | -109.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -778.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.29 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.99 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.762 | Crippen Calculated Property | |
| McVol | 294.230 | ml/mol | McGowan Calculated Property |
| Pc | 1511.67 | kPa | Joback Calculated Property |
| Inp | 2237.00 | NIST | |
| Tboil | 640.70 | K | Relay (1.0) Calculated Property |
| Tc | 872.96 | K | Relay (1.0) Calculated Property |
| Tfus | 337.75 | K | Relay (1.0) Calculated Property |
| Vc | 1.046 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1026.01; 1143.13] | J/mol×K | [872.14; 1081.71] | 
|
| Cp,gas | 1026.01 | J/mol×K | 872.14 | Joback Calculated Property |
| Cp,gas | 1047.32 | J/mol×K | 907.07 | Joback Calculated Property |
| Cp,gas | 1067.74 | J/mol×K | 942.00 | Joback Calculated Property |
| Cp,gas | 1087.41 | J/mol×K | 976.93 | Joback Calculated Property |
| Cp,gas | 1106.44 | J/mol×K | 1011.85 | Joback Calculated Property |
| Cp,gas | 1124.97 | J/mol×K | 1046.78 | Joback Calculated Property |
| Cp,gas | 1143.13 | J/mol×K | 1081.71 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Rociverine.
Sources
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