- InChI
- InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
- InChI Key
- QCXJEYYXVJIFCE-UHFFFAOYSA-N
- Formula
- C9H9NO3
- SMILES
- CC(=O)Nc1ccc(C(=O)O)cc1
- Molecular Weight1
- 179.17
- CAS
- 3635-74-3
- Other Names
-
- 4-(acetamido)benzoic acid, compound with 2-(dimethylamino)ethanol (1:1)
- 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).
- 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 | 0.7901 | Relay (1.0) Calculated Property | |
| ΔfG° | -255.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -491.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.55 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.343 | Crippen Calculated Property | |
| McVol | 132.900 | ml/mol | McGowan Calculated Property |
| Pc | 3901.37 | kPa | Joback Calculated Property |
| Inp | [2227.00; 2227.00] |
|
|
| Inp | 2227.00 | NIST | |
| Inp | 2227.00 | NIST | |
| Tboil | 582.42 | K | Relay (1.0) Calculated Property |
| Tc | 865.89 | K | Relay (1.0) Calculated Property |
| Tfus | 488.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.478 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [172.43; 398.77] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.41500e+01 | |||
| Coefficient B | 8.19420e-01 | |||
| Coefficient C | -5.32460e-04 | |||
| Coefficient D | 1.25960e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 172.43 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 214.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 251.72 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 283.96 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 311.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 335.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 355.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 372.82 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 387.00 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 398.77 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Deanol acetamidobenzoate.
Sources
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