- InChI
- InChI=1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)
- InChI Key
- ONPJWQSDZCGSQM-UHFFFAOYSA-N
- Formula
- C9H8O2
- SMILES
- C=C(C(=O)O)c1ccccc1
- Molecular Weight1
- 148.16
- CAS
- 492-38-6
- Other Names
-
- 2-Phenylacrylic acid
- 2-Propenoic acid, 2-phenyl-
- Acrylic acid, 2-phenyl-
- Benzeneacetic acid, «alpha»-methylene-
- NSC 20987
- Propenoic acid, 2-phenyl-
- «alpha»-Phenylacrylic acid
- «alpha»-Toluic acid, «alpha»-methylene-
- 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).
- 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 | 0.6723 | Relay (1.0) Calculated Property | |
| ΔfG° | -127.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -206.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.06 | Aq. Solubility Prediction | |
| logPoct/wat | 1.784 | Crippen Calculated Property | |
| McVol | 117.050 | ml/mol | McGowan Calculated Property |
| Pc | 3834.03 | kPa | Joback Calculated Property |
| Tboil | 543.90 | K | Relay (1.0) Calculated Property |
| Tc | 776.28 | K | Relay (1.0) Calculated Property |
| Tfus | 379.65 | K | Aq. Solubility Prediction |
| Vc | 0.416 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [143.11; 347.12] | 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 | -3.72800e+01 | |||
| Coefficient B | 8.10600e-01 | |||
| Coefficient C | -5.94800e-04 | |||
| Coefficient D | 1.68600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 143.11 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 182.51 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 216.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 245.56 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 270.28 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 291.17 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 308.77 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 323.60 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 336.21 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 347.12 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Atropic acid.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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