- InChI
- InChI=1S/C20H28O2/c1-3-4-5-6-7-8-9-10-11-12-16-22-20(21)19-15-13-14-18(2)17-19/h13-15,17H,3,6-12,16H2,1-2H3
- InChI Key
- NOFCDPIWCPMNAW-UHFFFAOYSA-N
- Formula
- C20H28O2
- SMILES
- CCC#CCCCCCCCCOC(=O)c1cccc(C)c1
- Molecular Weight1
- 300.44
- Other Names
-
- m-toluylic acid, dodec-9-ynyl ester
- 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 | 0.8132 | Relay (1.0) Calculated Property | |
| ΔfG° | 189.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -282.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.52 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.296 | Crippen Calculated Property | |
| McVol | 267.740 | ml/mol | McGowan Calculated Property |
| Pc | 1461.25 | kPa | Joback Calculated Property |
| Inp | [2339.70; 2339.70] |
|
|
| Inp | 2339.70 | NIST | |
| Inp | 2339.70 | NIST | |
| Tboil | 622.31 | K | Relay (1.0) Calculated Property |
| Tc | 838.89 | K | Relay (1.0) Calculated Property |
| Tfus | 281.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.979 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [778.34; 868.97] | J/mol×K | [773.95; 979.79] |
|
| Cp,gas | 778.34 | J/mol×K | 773.95 | Joback Calculated Property |
| Cp,gas | 796.04 | J/mol×K | 808.26 | Joback Calculated Property |
| Cp,gas | 812.66 | J/mol×K | 842.56 | Joback Calculated Property |
| Cp,gas | 828.23 | J/mol×K | 876.87 | Joback Calculated Property |
| Cp,gas | 842.78 | J/mol×K | 911.18 | Joback Calculated Property |
| Cp,gas | 856.35 | J/mol×K | 945.49 | Joback Calculated Property |
| Cp,gas | 868.97 | J/mol×K | 979.79 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to m-Toluic acid, dodec-9-ynyl ester.
Sources
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