- InChI
- InChI=1S/C21H27NO3/c1-2-3-4-5-8-16-25-20(23)14-15-22-21(24)19-13-9-11-17-10-6-7-12-18(17)19/h6-7,9-13H,2-5,8,14-16H2,1H3,(H,22,24)
- InChI Key
- SMCFODOPVVAIOF-UHFFFAOYSA-N
- Formula
- C21H27NO3
- SMILES
-
CCCCCCCOC(=O)CCNC(=O)c1cccc2cc
ccc12 - Molecular Weight1
- 341.44
- 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 | 0.9637 | Relay (1.0) Calculated Property | |
| ΔfG° | 61.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -526.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.473 | Crippen Calculated Property | |
| McVol | 282.520 | ml/mol | McGowan Calculated Property |
| Pc | 1536.66 | kPa | Joback Calculated Property |
| Inp | 3036.00 | NIST | |
| Tboil | 697.14 | K | Relay (1.0) Calculated Property |
| Tc | 959.47 | K | Relay (1.0) Calculated Property |
| Tfus | 350.11 | K | Relay (1.0) Calculated Property |
| Vc | 1.030 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [889.83; 963.15] | J/mol×K | [910.85; 1127.49] | 
|
| Cp,gas | 889.83 | J/mol×K | 910.85 | Joback Calculated Property |
| Cp,gas | 904.33 | J/mol×K | 946.96 | Joback Calculated Property |
| Cp,gas | 917.82 | J/mol×K | 983.06 | Joback Calculated Property |
| Cp,gas | 930.37 | J/mol×K | 1019.17 | Joback Calculated Property |
| Cp,gas | 942.06 | J/mol×K | 1055.28 | Joback Calculated Property |
| Cp,gas | 952.97 | J/mol×K | 1091.38 | Joback Calculated Property |
| Cp,gas | 963.15 | J/mol×K | 1127.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Alanine, N-(1-naphthoyl)-, heptyl ester.
Sources
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