- InChI
- InChI=1S/C18H27NO3/c1-3-4-5-6-7-14-22-17(20)12-13-19-18(21)16-10-8-15(2)9-11-16/h8-11H,3-7,12-14H2,1-2H3,(H,19,21)
- InChI Key
- AAJMAJNTJFRXCP-UHFFFAOYSA-N
- Formula
- C18H27NO3
- SMILES
-
CCCCCCCOC(=O)CCNC(=O)c1ccc(C)c
c1 - Molecular Weight1
- 305.41
- 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 | 0.9152 | Relay (1.0) Calculated Property | |
| ΔfG° | -69.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -635.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.62 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.629 | Crippen Calculated Property | |
| McVol | 259.710 | ml/mol | McGowan Calculated Property |
| Pc | 1589.81 | kPa | Joback Calculated Property |
| Inp | 2543.00 | NIST | |
| Tboil | 645.16 | K | Relay (1.0) Calculated Property |
| Tc | 860.57 | K | Relay (1.0) Calculated Property |
| Tfus | 332.57 | K | Relay (1.0) Calculated Property |
| Vc | 0.956 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [790.71; 867.73] | J/mol×K | [823.23; 1025.77] | 
|
| Cp,gas | 790.71 | J/mol×K | 823.23 | Joback Calculated Property |
| Cp,gas | 806.04 | J/mol×K | 856.99 | Joback Calculated Property |
| Cp,gas | 820.33 | J/mol×K | 890.74 | Joback Calculated Property |
| Cp,gas | 833.61 | J/mol×K | 924.50 | Joback Calculated Property |
| Cp,gas | 845.91 | J/mol×K | 958.26 | Joback Calculated Property |
| Cp,gas | 857.27 | J/mol×K | 992.01 | Joback Calculated Property |
| Cp,gas | 867.73 | J/mol×K | 1025.77 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Alanine, N-(4-methylbenzoyl)-, heptyl ester.
Sources
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