- InChI
- InChI=1S/C13H16O2/c1-9(2)5-13(14)15-12-7-10(3)6-11(4)8-12/h5-8H,1-4H3
- InChI Key
- CKMAWQPCGMFBBW-UHFFFAOYSA-N
- Formula
- C13H16O2
- SMILES
- CC(C)=CC(=O)Oc1cc(C)cc(C)c1
- Molecular Weight1
- 204.26
- 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 | 0.6057 | Relay (1.0) Calculated Property | |
| ΔfG° | -10.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -317.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.24 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.35 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.175 | Crippen Calculated Property | |
| McVol | 173.410 | ml/mol | McGowan Calculated Property |
| Pc | 2351.92 | kPa | Joback Calculated Property |
| Inp | [1568.00; 1568.00] |
|
|
| Inp | 1568.00 | NIST | |
| Inp | 1568.00 | NIST | |
| Tboil | 538.72 | K | Relay (1.0) Calculated Property |
| Tc | 763.50 | K | Relay (1.0) Calculated Property |
| Tfus | 313.47 | K | Relay (1.0) Calculated Property |
| Vc | 0.630 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [421.84; 499.71] | J/mol×K | [613.81; 830.76] |
|
| Cp,gas | 421.84 | J/mol×K | 613.81 | Joback Calculated Property |
| Cp,gas | 436.90 | J/mol×K | 649.97 | Joback Calculated Property |
| Cp,gas | 451.08 | J/mol×K | 686.13 | Joback Calculated Property |
| Cp,gas | 464.43 | J/mol×K | 722.28 | Joback Calculated Property |
| Cp,gas | 476.96 | J/mol×K | 758.44 | Joback Calculated Property |
| Cp,gas | 488.71 | J/mol×K | 794.60 | Joback Calculated Property |
| Cp,gas | 499.71 | J/mol×K | 830.76 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methylbut-2-enoic acid, 3,5-dimethylphenyl ester.
Sources
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