- InChI
- InChI=1S/C12H13NO2/c1-3-6-13(2)8-10-4-5-11-12(7-10)15-9-14-11/h1,4-5,7H,6,8-9H2,2H3
- InChI Key
- SGRNTWZMVNGHLS-UHFFFAOYSA-N
- Formula
- C12H13NO2
- SMILES
- C#CCN(C)Cc1ccc2c(c1)OCO2
- Molecular Weight1
- 203.24
- CAS
- 56862-18-1
- 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).
- 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 | 0.4938 | Relay (1.0) Calculated Property | |
| ΔfG° | 373.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 61.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.480 | Crippen Calculated Property | |
| McVol | 158.440 | ml/mol | McGowan Calculated Property |
| Pc | 3163.27 | kPa | Joback Calculated Property |
| Tboil | 567.37 | K | Relay (1.0) Calculated Property |
| Tc | 786.53 | K | Relay (1.0) Calculated Property |
| Tfus | 301.10 | K | Relay (1.0) Calculated Property |
| Vc | 0.582 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [389.50; 462.21] | J/mol×K | [578.47; 803.96] | 
|
| Cp,gas | 389.50 | J/mol×K | 578.47 | Joback Calculated Property |
| Cp,gas | 404.00 | J/mol×K | 616.05 | Joback Calculated Property |
| Cp,gas | 417.42 | J/mol×K | 653.63 | Joback Calculated Property |
| Cp,gas | 429.87 | J/mol×K | 691.22 | Joback Calculated Property |
| Cp,gas | 441.43 | J/mol×K | 728.80 | Joback Calculated Property |
| Cp,gas | 452.18 | J/mol×K | 766.38 | Joback Calculated Property |
| Cp,gas | 462.21 | J/mol×K | 803.96 | Joback Calculated Property |
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)
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