- InChI
- InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3
- InChI Key
- NQSMEZJWJJVYOI-UHFFFAOYSA-N
- Formula
- C15H12O3
- SMILES
- COC(=O)c1ccccc1C(=O)c1ccccc1
- Molecular Weight1
- 240.25
- CAS
- 606-28-0
- Other Names
-
- 2-Benzoylbenzoic acid, methyl ester
- Benzoic acid, o-benzoyl-, methyl ester
- Methyl o-benzoylbenzoate
- Methyl-2-benzoylbenzoate
- methyl 2-(benzoyl)benzoate
- o-(Methoxycarbonyl)benzophenone
- o-Benzoylbenzoic acid methyl ester
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | 0.6269 | Relay (1.0) Calculated Property | |
| ΔfG° | -148.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -300.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.11 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.68 | Aq. Solubility Prediction | |
| logPoct/wat | 2.704 | Crippen Calculated Property | |
| McVol | 183.700 | ml/mol | McGowan Calculated Property |
| Pc | 2648.83 | kPa | Joback Calculated Property |
| Tboil | 625.00 | K | NIST |
| Tc | 873.41 | K | Relay (1.0) Calculated Property |
| Tfus | 325.00 | K | NIST |
| Vc | 0.670 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [476.73; 542.48] | J/mol×K | [713.23; 955.74] | 
|
| Cp,gas | 476.73 | J/mol×K | 713.23 | Joback Calculated Property |
| Cp,gas | 490.67 | J/mol×K | 753.65 | Joback Calculated Property |
| Cp,gas | 503.36 | J/mol×K | 794.07 | Joback Calculated Property |
| Cp,gas | 514.83 | J/mol×K | 834.48 | Joback Calculated Property |
| Cp,gas | 525.14 | J/mol×K | 874.90 | Joback Calculated Property |
| Cp,gas | 534.34 | J/mol×K | 915.32 | Joback Calculated Property |
| Cp,gas | 542.48 | J/mol×K | 955.74 | Joback Calculated Property |
| η | [0.0001224; 0.0013127] | Pa×s | [416.43; 713.23] |
|
| η | 0.0013127 | Pa×s | 416.43 | Joback Calculated Property |
| η | 0.0007166 | Pa×s | 465.90 | Joback Calculated Property |
| η | 0.0004394 | Pa×s | 515.36 | Joback Calculated Property |
| η | 0.0002935 | Pa×s | 564.83 | Joback Calculated Property |
| η | 0.0002092 | Pa×s | 614.30 | Joback Calculated Property |
| η | 0.0001569 | Pa×s | 663.76 | Joback Calculated Property |
| η | 0.0001224 | Pa×s | 713.23 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-benzoyl-, methyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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