- InChI
- InChI=1S/C10H13NO2/c1-11(2)9-6-4-8(5-7-9)10(12)13-3/h4-7H,1-3H3
- InChI Key
- DBQGARDMYOMOOS-UHFFFAOYSA-N
- Formula
- C10H13NO2
- SMILES
- COC(=O)c1ccc(N(C)C)cc1
- Molecular Weight1
- 179.22
- CAS
- 1202-25-1
- Other Names
-
- 4-(CH3)2NC6H4COOCH3
- 4-(dimethylamino)benzoic acid, methyl ester
- Benzoic acid, p-(dimethylamino)-, methyl ester
- Methyl 4-(N,N-dimethylamino)benzoate
- Methyl 4-(dimethylamino)benzoate
- Methyl p-(dimethylamino)benzoate
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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 | 0.5761 | Relay (1.0) Calculated Property | |
| PAff | 920.60 | kJ/mol | NIST |
| BasG | 894.10 | kJ/mol | NIST |
| ΔfG° | 12.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -265.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.40 | kJ/mol | Vapor Pressures and Phase Diagrams of Two Methyl Esters of Substituted Benzoic Acids |
| ΔvapH° | 76.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.38 | Aq. Solubility Prediction | |
| logPoct/wat | 1.539 | Crippen Calculated Property | |
| McVol | 145.420 | ml/mol | McGowan Calculated Property |
| Pc | 3025.61 | kPa | Joback Calculated Property |
| Tboil | 545.18 | K | Relay (1.0) Calculated Property |
| Tc | 742.58 | K | Relay (1.0) Calculated Property |
| Tfus | 371.70 ± 0.50 | K | NIST |
| Vc | 0.535 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [334.56; 406.85] | J/mol×K | [548.59; 759.30] | 
|
| Cp,gas | 334.56 | J/mol×K | 548.59 | Joback Calculated Property |
| Cp,gas | 348.54 | J/mol×K | 583.71 | Joback Calculated Property |
| Cp,gas | 361.71 | J/mol×K | 618.83 | Joback Calculated Property |
| Cp,gas | 374.11 | J/mol×K | 653.94 | Joback Calculated Property |
| Cp,gas | 385.75 | J/mol×K | 689.06 | Joback Calculated Property |
| Cp,gas | 396.66 | J/mol×K | 724.18 | Joback Calculated Property |
| Cp,gas | 406.85 | J/mol×K | 759.30 | Joback Calculated Property |
| ΔfusH | 26.07 | kJ/mol | 371.80 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-(dimethylamino)-, methyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Vapor Pressures and Phase Diagrams of Two Methyl Esters of Substituted Benzoic Acids
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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