- InChI
- InChI=1S/C16H22ClNO3/c1-11(2)7-6-10-21-16(20)12(3)18-15(19)13-8-4-5-9-14(13)17/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,18,19)
- InChI Key
- OCACXILNDDMFBH-UHFFFAOYSA-N
- Formula
- C16H22ClNO3
- SMILES
-
CC(C)CCCOC(=O)C(C)NC(=O)c1cccc
c1Cl - Molecular Weight1
- 311.80
- 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 | 0.7585 | Relay (1.0) Calculated Property | |
| ΔfG° | -103.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -635.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.45 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.41 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.438 | Crippen Calculated Property | |
| McVol | 243.770 | ml/mol | McGowan Calculated Property |
| Pc | 1830.98 | kPa | Joback Calculated Property |
| Inp | [2284.00; 2284.00] |
|
|
| Inp | 2284.00 | NIST | |
| Inp | 2284.00 | NIST | |
| Tboil | 605.71 | K | Relay (1.0) Calculated Property |
| Tc | 854.70 | K | Relay (1.0) Calculated Property |
| Tfus | 352.71 | K | Relay (1.0) Calculated Property |
| Vc | 0.867 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [703.99; 772.90] | J/mol×K | [814.02; 1027.40] |
|
| Cp,gas | 703.99 | J/mol×K | 814.02 | Joback Calculated Property |
| Cp,gas | 718.01 | J/mol×K | 849.58 | Joback Calculated Property |
| Cp,gas | 730.97 | J/mol×K | 885.15 | Joback Calculated Property |
| Cp,gas | 742.90 | J/mol×K | 920.71 | Joback Calculated Property |
| Cp,gas | 753.84 | J/mol×K | 956.27 | Joback Calculated Property |
| Cp,gas | 763.83 | J/mol×K | 991.83 | Joback Calculated Property |
| Cp,gas | 772.90 | J/mol×K | 1027.40 | Joback Calculated Property |
Similar Compounds
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Sources
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