- InChI
- InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3
- InChI Key
- VNGOYPQMJFJDLV-UHFFFAOYSA-N
- Formula
- C10H10O4
- SMILES
- COC(=O)c1cccc(C(=O)OC)c1
- Molecular Weight1
- 194.18
- CAS
- 1459-93-4
- Other Names
-
- 1,3-Benzenedicarboxylic acid, 1,3-dimethyl ester
- DIMETHYL 1,3-BENZENEDICARBOXYLATE
- DIMETHYL M-PHTHALATE
- Dimethyl benzene-1,3-dicarboxylate
- Dimethyl isophthalate
- Dimethylester kyseliny isoftalove
- Dimethylester kyseliny tereftalove
- Isophthalic acid, dimethyl ester
- Methyl 3-(carbomethoxy)benzoate
- Methyl isophthalate
- Morflex 1129
- NSC 15313
- Uniplex 270
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- EA : Electron affinity (eV).
- 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).
- 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).
- Pvap : Vapor pressure (kPa).
- ρc : Critical density (kg/m3).
- Inp : Non-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).
- Ttriple : Triple Point Temperature (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 |
|---|---|---|---|
| PAff | 843.50 | kJ/mol | NIST |
| BasG | 814.30 | kJ/mol | NIST |
| ΔcH°solid | [-4634.20; -4633.37] | kJ/mol |
|
| ΔcH°solid | -4634.20 ± 1.50 | kJ/mol | NIST |
| ΔcH°solid | -4633.37 ± 0.88 | kJ/mol | NIST |
| EA | 0.55 | eV | NIST |
| ΔfG° | -331.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-630.00; -629.20] | kJ/mol |
|
| ΔfH°gas | -629.20 ± 2.00 | kJ/mol | NIST |
| ΔfH°gas | -630.00 | kJ/mol | NIST |
| ΔfH°solid | [-730.90; -730.10] | kJ/mol |
|
| ΔfH°solid | -730.10 ± 2.00 | kJ/mol | NIST |
| ΔfH°solid | -730.90 ± 1.00 | kJ/mol | NIST |
| ΔfusH° | 20.88 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [100.70; 100.90] | kJ/mol |
|
| ΔsubH° | 100.70 | kJ/mol | NIST |
| ΔsubH° | 100.90 ± 0.20 | kJ/mol | NIST |
| ΔsubH° | 100.90 | kJ/mol | NIST |
| ΔsubH° | 100.90 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 77.20 ± 0.80 | kJ/mol | NIST |
| IE | 9.84 ± 0.09 | eV | NIST |
| log10WS | -1.96 | Crippen Calculated Property | |
| logPoct/wat | 1.260 | Crippen Calculated Property | |
| McVol | 142.880 | ml/mol | McGowan Calculated Property |
| Pc | 2650.00 ± 200.00 | kPa | NIST |
| ρc | 341.96 ± 25.24 | kg/m3 | NIST |
| Inp | [256.92; 1512.00] |
|
|
| Inp | 1476.00 | NIST | |
| Inp | 1470.00 | NIST | |
| Inp | 1479.00 | NIST | |
| Inp | 1488.00 | NIST | |
| Inp | 1499.00 | NIST | |
| Inp | 1512.00 | NIST | |
| Inp | 1478.00 | NIST | |
| Inp | 1488.00 | NIST | |
| Inp | 1476.00 | NIST | |
| Inp | 1457.00 | NIST | |
| Inp | 1479.00 | NIST | |
| Inp | 1488.00 | NIST | |
| Inp | Outlier 256.92 | NIST | |
| Tboil | [555.00; 555.20] | K |
|
| Tboil | 555.20 | K | NIST |
| Tboil | 555.00 | K | NIST |
| Tc | 766.00 ± 6.00 | K | NIST |
| Tfus | [340.70; 341.15] | K |
|
| Tfus | 341.15 ± 0.25 | K | NIST |
| Tfus | 340.70 ± 0.20 | K | NIST |
| Ttriple | 341.50 ± 0.30 | K | NIST |
| Vc | 0.535 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [338.80; 399.66] | J/mol×K | [612.44; 831.50] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 340 350 360 370 380 390 400 650 700 750 800 | ||||
| Cp,gas | 338.80 | J/mol×K | 612.44 | Joback Calculated Property |
| Cp,gas | 350.71 | J/mol×K | 648.95 | Joback Calculated Property |
| Cp,gas | 361.93 | J/mol×K | 685.46 | Joback Calculated Property |
| Cp,gas | 372.43 | J/mol×K | 721.97 | Joback Calculated Property |
| Cp,gas | 382.23 | J/mol×K | 758.48 | Joback Calculated Property |
| Cp,gas | 391.31 | J/mol×K | 794.99 | Joback Calculated Property |
| Cp,gas | 399.66 | J/mol×K | 831.50 | Joback Calculated Property |
| η | [0.0001824; 0.0012091] | Pa×s | [385.72; 612.44] |
|
|
T(K) Dynamic viscosity (Pa×s) 2.00e-4 4.00e-4 6.00e-4 8.00e-4 1.00e-3 1.20e-3 400 500 600 | ||||
| η | 0.0012091 | Pa×s | 385.72 | Joback Calculated Property |
| η | 0.0007664 | Pa×s | 423.51 | Joback Calculated Property |
| η | 0.0005235 | Pa×s | 461.29 | Joback Calculated Property |
| η | 0.0003788 | Pa×s | 499.08 | Joback Calculated Property |
| η | 0.0002869 | Pa×s | 536.87 | Joback Calculated Property |
| η | 0.0002254 | Pa×s | 574.65 | Joback Calculated Property |
| η | 0.0001824 | Pa×s | 612.44 | Joback Calculated Property |
| ΔfusH | 25.30 | kJ/mol | 341.20 | NIST |
| ΔsubH | 100.70 ± 0.20 | kJ/mol | 302.00 | NIST |
| ΔvapH | 60.50 | kJ/mol | 471.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [397.00; 397.20] | K | [1.60; 1.60] |
|
| Tboilr | 397.20 | K | 1.60 | NIST |
| Tboilr | 397.00 | K | 1.60 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.00; 202.66] | kPa | [402.65; 551.79] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.42560e+01 | |||
| Coefficient B | -3.58033e+03 | |||
| Coefficient C | -1.51505e+02 | |||
| Temperature range, min. | 402.65 | |||
| Temperature range, max. | 551.79 | |||
|
T(K) Vapor pressure (kPa) 0 50 100 150 200 400 450 500 550 | ||||
| Pvap | 1.00 | kPa | 402.65 | Calculated Property |
| Pvap | 2.42 | kPa | 419.22 | Calculated Property |
| Pvap | 5.27 | kPa | 435.79 | Calculated Property |
| Pvap | 10.54 | kPa | 452.36 | Calculated Property |
| Pvap | 19.63 | kPa | 468.93 | Calculated Property |
| Pvap | 34.34 | kPa | 485.51 | Calculated Property |
| Pvap | 57.01 | kPa | 502.08 | Calculated Property |
| Pvap | 90.39 | kPa | 518.65 | Calculated Property |
| Pvap | 137.72 | kPa | 535.22 | Calculated Property |
| Pvap | 202.66 | kPa | 551.79 | Calculated Property |
| Pvap | [0.04; 1.78] | kPa | [358.15; 426.15] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 2.16028e+02 | |||
| Coefficient B | -1.74767e+04 | |||
| Coefficient C | -2.93749e+01 | |||
| Coefficient D | 1.88069e-05 | |||
| Temperature range, min. | 358.15 | |||
| Temperature range, max. | 426.15 | |||
|
T(K) Vapor pressure (kPa) 0 0.5 1 1.5 360 380 400 420 | ||||
| Pvap | 0.04 | kPa | 358.15 | Calculated Property |
| Pvap | 0.07 | kPa | 365.71 | Calculated Property |
| Pvap | 0.12 | kPa | 373.26 | Calculated Property |
| Pvap | 0.18 | kPa | 380.82 | Calculated Property |
| Pvap | 0.28 | kPa | 388.37 | Calculated Property |
| Pvap | 0.42 | kPa | 395.93 | Calculated Property |
| Pvap | 0.62 | kPa | 403.48 | Calculated Property |
| Pvap | 0.89 | kPa | 411.04 | Calculated Property |
| Pvap | 1.27 | kPa | 418.59 | Calculated Property |
| Pvap | 1.78 | kPa | 426.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Benzenedicarboxylic acid, dimethyl ester.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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