- InChI
- InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
- InChI Key
- QQVIHTHCMHWDBS-UHFFFAOYSA-N
- Formula
- C8H6O4
- SMILES
- O=C(O)c1cccc(C(=O)O)c1
- Molecular Weight1
- 166.13
- CAS
- 121-91-5
- Other Names
-
- Acide isophtalique
- Benzene,1,3-dicarboxylic acid
- IPA
- Kyselina isoftalova
- NSC 15310
- m-benzenedicarboxylic acid
- m-dicarboxybenzene
- m-phthalic acid
- Isophthalic acid
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase 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).
- Pvap : Vapor 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 | 0.8464 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-3217.85; -3202.60] | kJ/mol |
|
| ΔcH°solid | -3204.10 ± 1.50 | kJ/mol | NIST |
| ΔcH°solid | -3202.60 ± 0.50 | kJ/mol | NIST |
| ΔcH°solid | -3217.85 | kJ/mol | NIST |
| ΔcH°solid | -3215.37 | kJ/mol | NIST |
| ΔfG° | -568.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -647.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [-803.04; -801.50] | kJ/mol |
|
| ΔfH°solid | -801.50 ± 1.50 | kJ/mol | NIST |
| ΔfH°solid | -803.04 | kJ/mol | NIST |
| ΔfusH° | 30.41 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 142.00 ± 0.70 | kJ/mol | NIST |
| ΔvapH° | 108.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.00 ± 0.20 | eV | NIST |
| log10WS | -1.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.083 | Crippen Calculated Property | |
| McVol | 114.700 | ml/mol | McGowan Calculated Property |
| Pc | 4492.23 | kPa | Joback Calculated Property |
| Tboil | 559.17 | K | Relay (1.0) Calculated Property |
| Tc | 849.24 | K | Relay (1.0) Calculated Property |
| Tfus | [617.65; 621.20] | K |
|
| Tfus | 621.20 | K | Solid-Liquid Equilibria for Benzoic Acid + p-Toluic Acid + Chloroform, Benzoic Acid + p-Toluic Acid + Acetic Acid, and Terephthalic Acid + Isophthalic Acid + N,N-Dimethylformamide |
| Tfus | 617.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.420 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [201.70; 201.70] | J/mol×K | [323.00; 323.00] |
|
| Cp,solid | 201.70 | J/mol×K | 323.00 | NIST |
| Cp,solid | 201.70 | J/mol×K | 323.00 | NIST |
| ΔfusH | 43.20 | kJ/mol | 617.40 | NIST |
| ΔsubH | [106.70; 134.60] | kJ/mol | [450.00; 528.00] |
|
| ΔsubH | 134.60 ± 1.60 | kJ/mol | 450.00 | NIST |
| ΔsubH | 114.20 | kJ/mol | 528.00 | NIST |
| ΔsubH | 106.70 ± 2.20 | kJ/mol | 528.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [147.73; 332.05] | 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 | -1.47900e+01 | |||
| Coefficient B | 7.27000e-01 | |||
| Coefficient C | -5.20760e-04 | |||
| Coefficient D | 1.40600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 147.73 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 183.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 214.33 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 240.80 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 263.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 282.31 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 298.24 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 311.54 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 322.66 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 332.05 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003166; 0.0002445] | Pa×s | [619.42; 660.33] |
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 | -1.22292e+01 | |||
| Coefficient B | 2.58376e+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. | 619.42 | |||
| Temperature range, max. | 660.33 | |||
| η | 0.0003166 | Pa×s | 619.42 | Calculated Property |
| η | 0.0003071 | Pa×s | 623.97 | Calculated Property |
| η | 0.0002980 | Pa×s | 628.52 | Calculated Property |
| η | 0.0002894 | Pa×s | 633.06 | Calculated Property |
| η | 0.0002811 | Pa×s | 637.61 | Calculated Property |
| η | 0.0002731 | Pa×s | 642.15 | Calculated Property |
| η | 0.0002655 | Pa×s | 646.70 | Calculated Property |
| η | 0.0002582 | Pa×s | 651.24 | Calculated Property |
| η | 0.0002512 | Pa×s | 655.79 | Calculated Property |
| η | 0.0002445 | Pa×s | 660.33 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [2.81; 3941.63] | kPa | [619.15; 1007.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 2.32607e+02 | |||
| Coefficient B | -2.87138e+04 | |||
| Coefficient C | -2.91467e+01 | |||
| Coefficient D | 5.64805e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 619.15 | |||
| Temperature range, max. | 1007.00 | |||
| Pvap | 2.81 | kPa | 619.15 | Calculated Property |
| Pvap | 11.03 | kPa | 662.24 | Calculated Property |
| Pvap | 34.63 | kPa | 705.34 | Calculated Property |
| Pvap | 91.28 | kPa | 748.43 | Calculated Property |
| Pvap | 209.74 | kPa | 791.53 | Calculated Property |
| Pvap | 432.48 | kPa | 834.62 | Calculated Property |
| Pvap | 819.01 | kPa | 877.72 | Calculated Property |
| Pvap | 1450.79 | kPa | 920.81 | Calculated Property |
| Pvap | 2439.68 | kPa | 963.91 | Calculated Property |
| Pvap | 3941.63 | kPa | 1007.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Benzenedicarboxylic acid.
Mixtures
- 1,3-Benzenedicarboxylic acid + Acetone
- 1,3-Benzenedicarboxylic acid + Ethanol
- 1,3-Benzenedicarboxylic acid + Ethyl Acetate
- 1,3-Benzenedicarboxylic acid + Acetone + Water
- 1,3-Benzenedicarboxylic acid + 2-Pyrrolidinone, 1-methyl-
- 1,3-Benzenedicarboxylic acid + 2-Pyrrolidinone, 1-methyl- + Terephthalic acid
- 1,3-Benzenedicarboxylic acid + 2-Pyrrolidinone, 1-methyl- + 1,2-Benzenedicarboxylic acid
- 1,3-Benzenedicarboxylic acid + Acetic acid, 2-methylpropyl ester
- 1,3-Benzenedicarboxylic acid + Acetic acid + Water
- 1,3-Benzenedicarboxylic acid + Water
- 1,3-Benzenedicarboxylic acid + Acetic acid
- 1,3-Benzenedicarboxylic acid + Formamide, N,N-dimethyl- + Terephthalic acid
- 1,3-Benzenedicarboxylic acid + Benzoic acid + Acetic acid
- 1,3-Benzenedicarboxylic acid + Tetrahydrofuran
- 1,3-Benzenedicarboxylic acid + Cyclohexanone
- 1,3-Benzenedicarboxylic acid + Ethane, 1,2-diethoxy-
- 1,3-Benzenedicarboxylic acid + Acetophenone
- 1,3-Benzenedicarboxylic acid + Methyl Alcohol
- 1,3-Benzenedicarboxylic acid + 1-Propanol
- 1,3-Benzenedicarboxylic acid + 2-Propanol
Find more mixtures with 1,3-Benzenedicarboxylic acid.
Sources
- KDB Vapor Pressure Data
- 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
- Measurements of the solubilties of m-phthalic acid in acetone, ethanol and acetic ether
- Determination and prediction of solid-liquid phase equilibrium for quaternary system of terephthalic acid + isophthalic acid + phthalic acid + N-methyl-2-pyrrolidone at 303.15 K and 313.15 K
- Understanding the enhanced solubility of 1,3-benzenedicarboxylic acid in polar binary solvents of (acetone + water) at various temperatures
- Solubilities of Isophthalic Acid in Ternary Mixtures of Acetic Acid + Water + Benzoic Acid from 292.55 to 372.10 K
- Solubilities of 1,3-benzenedicarboxylic acid in Water+ Acetic Acid Solutions
- Solid-Liquid Equilibria for Benzoic Acid + p-Toluic Acid + Chloroform, Benzoic Acid + p-Toluic Acid + Acetic Acid, and Terephthalic Acid + Isophthalic Acid + N,N-Dimethylformamide
- Solubilities of Benzene Carboxylic Acids in Isobutyl Acetate from (299.73 to 353.15) K
- Phase Equilibrium and Phase Diagram for the System of Benzene Dicarboxylic Acid + N-Methyl-2-pyrrolidone
- Solubilities of 1,3,5-Benzenetricarboxylic Acid and 1,3-Benzenedicarboxylic Acid in Acetic Acid + Water Solvent Mixtures
- Measurement and Correlation of the Solubilities of m-Phthalic Acid in Monobasic Alcohols
- Solubilities of Terephthalic Acid, Phthalic Acid, and Isophthalic Acid in Tetrahydrofuran, Cyclohexanone, 1,2-Diethoxyethane, and Acetophenone
- Joback Method
- McGowan Method
- NIST Webbook
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