- InChI
- InChI=1S/C13H13NO5/c1-17-12(15)9-10(8-6-4-3-5-7-8)14-19-11(9)13(16)18-2/h3-7,9,11H,1-2H3/t9-,11+/m1/s1
- InChI Key
- RZUSIVILFUXVKH-KOLCDFICSA-N
- Formula
- C13H13NO5
- SMILES
-
COC(=O)C1ON=C(c2ccccc2)C1C(=O)
OC - Molecular Weight1
- 263.25
- CAS
- 17669-30-6
- Other Names
-
- 2-Isoxazoline-4,5-dicarboxylic acid, 3-phenyl-, dimethyl ester, cis-
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°solid : Solid phase 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).
- 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 | 0.5702 | Relay (... Calculated Property | |
| ΔcH°solid | -6109.00 | kJ/mol | NIST |
| ΔfG° | -217.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -554.56 | kJ/mol | Relay (... Calculated Property |
| ΔfH°solid | -864.80 | kJ/mol | NIST |
| ΔfusH° | 38.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.65 | kJ/mol | Relay (... Calculated Property |
| IE | 8.71 | eV | Relay (... Calculated Property |
| log10WS | -2.39 | Relay (... Calculated Property | |
| logPoct/wat | 0.752 | Crippen Calculated Property | |
| McVol | 185.840 | ml/mol | McGowan Calculated Property |
| Pc | 2820.33 | kPa | Joback Calculated Property |
| Tboil | 581.97 | K | Relay (... Calculated Property |
| Tc | 831.65 | K | Relay (... Calculated Property |
| Tfus | 378.62 | K | Relay (... Calculated Property |
| Vc | 0.670 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [553.79; 618.15] | J/mol×K | [771.50; 1011.41] | 
|
| Cp,gas | 553.79 | J/mol×K | 771.50 | Joback Calculated Property |
| Cp,gas | 568.16 | J/mol×K | 811.49 | Joback Calculated Property |
| Cp,gas | 581.10 | J/mol×K | 851.47 | Joback Calculated Property |
| Cp,gas | 592.58 | J/mol×K | 891.46 | Joback Calculated Property |
| Cp,gas | 602.59 | J/mol×K | 931.44 | Joback Calculated Property |
| Cp,gas | 611.12 | J/mol×K | 971.43 | Joback Calculated Property |
| Cp,gas | 618.15 | J/mol×K | 1011.41 | Joback Calculated Property |
Similar Compounds
Sources
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