- InChI
- InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
- InChI Key
- BLFLLBZGZJTVJG-UHFFFAOYSA-N
- Formula
- C9H11NO2
- SMILES
- CCOC(=O)c1ccc(N)cc1
- Molecular Weight1
- 165.19
- CAS
- 94-09-7
- Other Names
-
- 4-aminobenzoic acid, ethyl ester
- Ethyl-p-aminobenzoate
- benzoic acid, 4-amino-, ethyl ester
- ethyl 4-aminobenzoate
- ethyl p-aminobenzoate
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 | 0.6106 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-4697.80; -4694.90] | kJ/mol |
|
| ΔcH°solid | -4694.90 ± 0.80 | kJ/mol | NIST |
| ΔcH°solid | -4697.80 ± 0.80 | kJ/mol | NIST |
| ΔfH°gas | -321.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.89 | eV | Relay (1.0) Calculated Property |
| log10WS | [-2.74; -2.10] |
|
|
| log10WS | -2.16 | Aq. Solubility Prediction | |
| log10WS | -2.74 | Aq. Solubility Prediction | |
| log10WS | -2.10 | Estimated Solubility | |
| log10WS | -2.62 | Rytting (2005) | |
| logPoct/wat | 1.446 | Crippen Calculated Property | |
| McVol | 131.330 | ml/mol | McGowan Calculated Property |
| Pc | 3443.98 | kPa | Joback Calculated Property |
| Inp | [1513.00; 1574.00] |
|
|
| Inp | 1561.00 | NIST | |
| Inp | 1528.00 | NIST | |
| Inp | 1526.00 | NIST | |
| Inp | 1560.00 | NIST | |
| Inp | 1516.00 | NIST | |
| Inp | 1523.00 | NIST | |
| Inp | 1523.00 | NIST | |
| Inp | 1513.00 | NIST | |
| Inp | 1530.00 | NIST | |
| Inp | 1545.00 | NIST | |
| Inp | 1563.00 | NIST | |
| Inp | 1574.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1513.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1535.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1528.00 | NIST | |
| Inp | 1545.00 | NIST | |
| Inp | 1563.00 | NIST | |
| Inp | 1516.00 | NIST | |
| Tboil | 564.04 | K | Relay (1.0) Calculated Property |
| Tc | 746.64 | K | Relay (1.0) Calculated Property |
| Tfus | [344.15; 363.00] | K |
|
| Tfus | 362.90 | K | Aq. Solubility Prediction |
| Tfus | 362.90 | K | Aq. Solubility Prediction |
| Tfus | 362.70 ± 0.50 | K | NIST |
| Tfus | 363.00 ± 0.50 | K | NIST |
| Tfus | 363.00 ± 0.50 | K | NIST |
| Tfus | 362.00 ± 1.00 | K | NIST |
| Tfus | 363.00 ± 1.00 | K | NIST |
| Tfus | Outlier 344.15 ± 1.00 | K | NIST |
| Ttriple | 363.20 | K | Solubility of Ethyl p-Aminobenzoate in Six Alcohols within (283.15 to 327.15) K |
| Vc | 0.471 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [307.25; 370.64] | J/mol×K | [567.93; 791.94] |
|
| Cp,gas | 307.25 | J/mol×K | 567.93 | Joback Calculated Property |
| Cp,gas | 319.76 | J/mol×K | 605.26 | Joback Calculated Property |
| Cp,gas | 331.48 | J/mol×K | 642.60 | Joback Calculated Property |
| Cp,gas | 342.40 | J/mol×K | 679.93 | Joback Calculated Property |
| Cp,gas | 352.56 | J/mol×K | 717.27 | Joback Calculated Property |
| Cp,gas | 361.97 | J/mol×K | 754.60 | Joback Calculated Property |
| Cp,gas | 370.64 | J/mol×K | 791.94 | Joback Calculated Property |
| ΔfusH | [23.56; 24.60] | kJ/mol | [362.60; 362.80] |
|
| ΔfusH | 24.60 | kJ/mol | 362.60 | NIST |
| ΔfusH | 23.56 | kJ/mol | 362.80 | NIST |
Similar Compounds
Find more compounds similar to benzocaine.
Mixtures
- Carbon dioxide + benzocaine
- Ethylparaben + Carbon dioxide + benzocaine
- benzocaine + Methyl Alcohol
- Ethanol + benzocaine
- 1-Propanol + benzocaine
- 1-Butanol + benzocaine
- 1-Propanol, 2-methyl- + benzocaine
- 1-Butanol, 3-methyl- + benzocaine
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Single-component and mixture solubilities of ethyl p-hydroxybenzoate and ethyl p-aminobenzoate in supercritical CO2
- Solubility of Ethyl p-Aminobenzoate in Six Alcohols within (283.15 to 327.15) K
- Solubilities of the Drugs Benzocaine, Metronidazole Benzoate, and Naproxen in Supercritical Carbon Dioxide
- The Solubility of Benzocaine, Lidocaine, and Procaine in Liquid and Supercritical Carbon Dioxide
- Joback Method
- Aqueous Solubility Prediction Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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that the value is more than 2 standard deviations away from the
property mean.
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