- InChI
- InChI=1S/C13H18O3/c1-13(2,3)9-16-11-7-5-6-10(8-11)12(14)15-4/h5-8H,9H2,1-4H3
- InChI Key
- DMMBVVKUHXTPGH-UHFFFAOYSA-N
- Formula
- C13H18O3
- SMILES
- COC(=O)c1cccc(OCC(C)(C)C)c1
- Molecular Weight1
- 222.28
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -174.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -472.36 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.74 | kJ/mol | Joback Calculated Property |
| log10WS | -3.27 | Crippen Calculated Property | |
| logPoct/wat | 2.898 | Crippen Calculated Property | |
| McVol | 183.580 | ml/mol | McGowan Calculated Property |
| Pc | 2263.26 | kPa | Joback Calculated Property |
| Inp | [1605.00; 1605.00] |
|
|
| Inp | 1605.00 | NIST | |
| Inp | 1605.00 | NIST | |
| Tboil | 623.98 | K | Joback Calculated Property |
| Tc | 837.28 | K | Joback Calculated Property |
| Tfus | 372.02 | K | Joback Calculated Property |
| Vc | 0.686 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [472.53; 554.30] | J/mol×K | [623.98; 837.28] |
|
| Cp,gas | 472.53 | J/mol×K | 623.98 | Joback Calculated Property |
| Cp,gas | 488.51 | J/mol×K | 659.53 | Joback Calculated Property |
| Cp,gas | 503.52 | J/mol×K | 695.08 | Joback Calculated Property |
| Cp,gas | 517.57 | J/mol×K | 730.63 | Joback Calculated Property |
| Cp,gas | 530.70 | J/mol×K | 766.18 | Joback Calculated Property |
| Cp,gas | 542.93 | J/mol×K | 801.73 | Joback Calculated Property |
| Cp,gas | 554.30 | J/mol×K | 837.28 | Joback Calculated Property |
| η | [0.0001151; 0.0013196] | Pa×s | [372.02; 623.98] |
|
| η | 0.0013196 | Pa×s | 372.02 | Joback Calculated Property |
| η | 0.0007150 | Pa×s | 414.01 | Joback Calculated Property |
| η | 0.0004337 | Pa×s | 456.01 | Joback Calculated Property |
| η | 0.0002862 | Pa×s | 498.00 | Joback Calculated Property |
| η | 0.0002015 | Pa×s | 539.99 | Joback Calculated Property |
| η | 0.0001492 | Pa×s | 581.99 | Joback Calculated Property |
| η | 0.0001151 | Pa×s | 623.98 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(neopentyl)oxy-, methyl ester.
Sources
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