- InChI
- InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3
- InChI Key
- QSSJZLPUHJDYKF-UHFFFAOYSA-N
- Formula
- C9H10O2
- SMILES
- COC(=O)c1ccc(C)cc1
- Molecular Weight1
- 150.18
- Other Names
-
- 4-(Methoxycarbonyl)toluene
- 4-Methylbenzoic acid, methyl ester
- Methyl 4-toluate
- Methyl ester of 4-methylbenzoic acid
- Methyl p-toluenecarboxylate
- NSC 24761
- methyl 4-methylbenzoate
- methyl p-methylbenzoate
- methyl p-toluate
- p-(Methoxycarbonyl)toluene
- p-Carbomethoxytoluene
- p-Toluylic acid, methyl ester
- p-toluic 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).
- ΔfH°solid : Solid phase 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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.
- 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 | 0.4906 | Relay (1.0) Calculated Property | |
| PAff | 861.50 | kJ/mol | NIST |
| BasG | 830.60 | kJ/mol | NIST |
| ΔfG° | -182.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -312.60 ± 6.70 | kJ/mol | NIST |
| ΔfH°solid | -393.30 ± 2.40 | kJ/mol | NIST |
| ΔfusH° | 20.20 | kJ/mol | Vapor Pressures and Phase Diagrams of Two Methyl Esters of Substituted Benzoic Acids |
| ΔsubH° | [80.60; 83.30] | kJ/mol |
|
| ΔsubH° | 83.30 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 80.60 ± 6.30 | kJ/mol | NIST |
| ΔsubH° | 80.70 | kJ/mol | NIST |
| ΔvapH° | 65.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.40; 9.00] | eV |
|
| IE | 8.40 | eV | NIST |
| IE | 8.94 ± 0.04 | eV | NIST |
| IE | 9.00 | eV | NIST |
| log10WS | -2.63 | 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 | [205.66; 1215.60] |
|
|
| Inp | 1215.00 | NIST | |
| Inp | 1215.60 | NIST | |
| Inp | 1194.00 | NIST | |
| Inp | 1199.00 | NIST | |
| Inp | Outlier 205.66 | NIST | |
| Inp | 1215.60 | NIST | |
| Ip | [1725.00; 1755.00] |
|
|
| Ip | 1725.00 | NIST | |
| Ip | 1755.00 | NIST | |
| Tboil | 489.97 | K | Relay (1.0) Calculated Property |
| Tc | 697.82 | K | Relay (1.0) Calculated Property |
| Tfus | 307.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.447 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [20.77; 20.78] | kJ/mol | [162.50; 306.50] |
|
| ΔfusH | 20.78 | kJ/mol | 162.50 | NIST |
| ΔfusH | 20.77 | kJ/mol | 306.50 | NIST |
| ΔsubH | 51.60 | kJ/mol | 448.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 376.70 | K | 2.00 | 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 | [0.0013635; 0.0002036] | Pa×s | [307.15; 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. | 307.15 | |||
| Temperature range, max. | 496.88 | |||
| η | 0.0013635 | Pa×s | 307.15 | Calculated Property |
| η | 0.0009902 | Pa×s | 328.23 | Calculated Property |
| η | 0.0007475 | Pa×s | 349.31 | Calculated Property |
| η | 0.0005826 | Pa×s | 370.39 | Calculated Property |
| η | 0.0004664 | Pa×s | 391.47 | Calculated Property |
| η | 0.0003820 | Pa×s | 412.55 | Calculated Property |
| η | 0.0003190 | Pa×s | 433.63 | Calculated Property |
| η | 0.0002708 | Pa×s | 454.72 | Calculated Property |
| η | 0.0002333 | Pa×s | 475.80 | Calculated Property |
| η | 0.0002036 | Pa×s | 496.88 | Calculated Property |
Similar Compounds
Find more compounds similar to BENZOIC ACID, 4-METHYL-, METHYL ESTER.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Vapor Pressures and Phase Diagrams of Two Methyl Esters of Substituted Benzoic Acids
- Joback Method
- McGowan Method
- NIST Webbook
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