- InChI
- InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
- InChI Key
- FNJSWIPFHMKRAT-UHFFFAOYSA-N
- Formula
- C9H8O4
- SMILES
- COC(=O)c1ccccc1C(=O)O
- Molecular Weight1
- 180.16
- CAS
- 4376-18-5
- Other Names
-
- 1,2-Benzenedicarboxylic acid, monomethyl ester
- D 3
- D 3 (ester)
- NSC 8281
- Phthalic acid, methyl ester
- monomethyl 1,2-benzenedicarboxylate
- monomethyl phthalate
- o-(Methoxycarbonyl)benzoic acid
- phthalic acid, monomethyl ester
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- 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 | 0.7533 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -617.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.63 | kJ/mol | Vapor Pressures and Phase Changes Enthalpy and Gibbs Energy of Three Crystalline Monomethyl Benzenedicarboxylates |
| ΔsubH° | 117.90 ± 0.80 | kJ/mol | NIST |
| ΔvapH° | 92.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.171 | Crippen Calculated Property | |
| McVol | 128.790 | ml/mol | McGowan Calculated Property |
| Pc | 3577.07 | kPa | Joback Calculated Property |
| Tboil | 558.39 | K | Relay (1.0) Calculated Property |
| Tc | 799.07 | K | Relay (1.0) Calculated Property |
| Tfus | 356.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.472 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 21.63 | kJ/mol | 357.50 | NIST |
| ΔsubH | 115.90 ± 0.60 | kJ/mol | 345.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [171.66; 380.97] | 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 | 5.11000e+00 | |||
| Coefficient B | 7.16420e-01 | |||
| Coefficient C | -4.07960e-04 | |||
| Coefficient D | 6.74000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 171.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 210.49 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 244.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 275.19 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 301.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 324.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 343.04 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 358.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 371.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 380.97 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0030250; 0.0002094] | Pa×s | [356.15; 607.48] |
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 | -1.22552e+01 | |||
| Coefficient B | 2.29870e+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. | 356.15 | |||
| Temperature range, max. | 607.48 | |||
| η | 0.0030250 | Pa×s | 356.15 | Calculated Property |
| η | 0.0018920 | Pa×s | 384.08 | Calculated Property |
| η | 0.0012610 | Pa×s | 412.00 | Calculated Property |
| η | 0.0008849 | Pa×s | 439.93 | Calculated Property |
| η | 0.0006478 | Pa×s | 467.85 | Calculated Property |
| η | 0.0004912 | Pa×s | 495.78 | Calculated Property |
| η | 0.0003836 | Pa×s | 523.71 | Calculated Property |
| η | 0.0003072 | Pa×s | 551.63 | Calculated Property |
| η | 0.0002513 | Pa×s | 579.56 | Calculated Property |
| η | 0.0002094 | Pa×s | 607.48 | Calculated Property |
Similar Compounds
Find more compounds similar to Methyl hydrogen phthalate.
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 Changes Enthalpy and Gibbs Energy of Three Crystalline Monomethyl Benzenedicarboxylates
- Joback Method
- McGowan Method
- NIST Webbook
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