- InChI
- InChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3
- InChI Key
- CPXCDEMFNPKOEF-UHFFFAOYSA-N
- Formula
- C9H10O2
- SMILES
- COC(=O)c1cccc(C)c1
- Molecular Weight1
- 150.17
- CAS
- 99-36-5
- Other Names
-
- m-Toluic acid, methyl ester
- Methyl m-methylbenzoate
- Methyl m-toluate
- Methyl 3-methylbenzoate
- Methyl 3-toluate
- 3-Methylbenzoic acid, methyl ester
- meta-Toluic acid, methyl ester
- m-Toluylic acid, methyl ester
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.4872 | Relay (1.0) Calculated Property | |
| PAff | 857.70 | kJ/mol | NIST |
| BasG | 826.80 | kJ/mol | NIST |
| ΔfG° | -182.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -309.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.50; 9.20] | eV |
|
| IE | 8.50 | eV | NIST |
| IE | 9.20 | eV | NIST |
| log10WS | -2.53 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.782 | Crippen Calculated Property | |
| McVol | 121.350 | ml/mol | McGowan Calculated Property |
| Pc | 3224.64 | kPa | Joback Calculated Property |
| Inp | [203.97; 1235.00] |
|
|
| Inp | 1206.00 | NIST | |
| Inp | 1205.70 | NIST | |
| Inp | 1235.00 | NIST | |
| Inp | 1171.00 | NIST | |
| Inp | 1190.00 | NIST | |
| Inp | 203.97 | NIST | |
| Inp | 1206.00 | NIST | |
| Inp | 1205.70 | NIST | |
| Inp | 203.97 | NIST | |
| Inp | 1190.00 | NIST | |
| Ip | [1744.00; 1744.00] |
|
|
| Ip | 1744.00 | NIST | |
| Ip | 1744.00 | NIST | |
| Tboil | 489.76 | K | Relay (1.0) Calculated Property |
| Tc | 701.96 | K | Relay (1.0) Calculated Property |
| Tfus | 260.62 | K | Relay (1.0) Calculated Property |
| Vc | 0.448 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [17.14; 21.15] | kJ/mol | [162.50; 269.90] |
|
| ΔfusH | 17.14 | kJ/mol | 162.50 | NIST |
| ΔfusH | 21.15 | kJ/mol | 269.90 | NIST |
| ΔvapH | [53.50; 60.30] | kJ/mol | [296.00; 429.50] |
|
| ΔvapH | 60.30 ± 0.20 | kJ/mol | 296.00 | NIST |
| ΔvapH | 53.50 | kJ/mol | 388.00 | NIST |
| ΔvapH | 54.80 | kJ/mol | 429.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 386.20 | K | 3.60 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [158.04; 370.19] | 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 | 5.10000e-01 | |||
| Coefficient B | 6.65640e-01 | |||
| Coefficient C | -3.35360e-04 | |||
| Coefficient D | 3.94000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 158.04 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 195.77 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 229.67 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 259.87 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 286.48 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 309.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 329.46 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 346.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 359.61 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 370.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0025707; 0.0002036] | Pa×s | [272.46; 496.88] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.15782e+01 | |||
| Coefficient B | 1.52976e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 272.46 | |||
| Temperature range, max. | 496.88 | |||
| η | 0.0025707 | Pa×s | 272.46 | Calculated Property |
| η | 0.0016055 | Pa×s | 297.40 | Calculated Property |
| η | 0.0010784 | Pa×s | 322.33 | Calculated Property |
| η | 0.0007670 | Pa×s | 347.27 | Calculated Property |
| η | 0.0005710 | Pa×s | 372.20 | Calculated Property |
| η | 0.0004411 | Pa×s | 397.14 | Calculated Property |
| η | 0.0003513 | Pa×s | 422.07 | Calculated Property |
| η | 0.0002870 | Pa×s | 447.01 | Calculated Property |
| η | 0.0002395 | Pa×s | 471.94 | Calculated Property |
| η | 0.0002036 | Pa×s | 496.88 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-methyl-, methyl ester.
Sources
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