- InChI
- InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H
- InChI Key
- KUCOHFSKRZZVRO-UHFFFAOYSA-N
- Formula
- C8H6O2
- SMILES
- O=Cc1ccc(C=O)cc1
- Molecular Weight1
- 134.13
- Other Names
-
- 1,4-Benzenedialdehyde
- 1,4-Benzenedicarbaldehyde
- 1,4-Diformylbenzene
- 1,4-benzenedicarboxaldehyde
- 4-Formylbenzaldehyde
- NSC 13395
- Terephtaldehyde
- Terephthaladehyde
- Terephthaldialdehyde
- Terephthaldicarboxaldehyde
- p-Benzenedialdehyde
- p-Benzenedicarboxaldehyde
- p-Formylbenzaldehyde
- p-Phthalaldehyde
- p-Phthaldialdehyde
- terephthaldehyde
- terephthalic aldehyde
- ω : Acentric Factor.
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (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).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4808 | Relay (1.0) Calculated Property | |
| EA | [0.56; 1.28] | eV |
|
| EA | 1.24 ± 0.09 | eV | NIST |
| EA | 1.28 ± 0.09 | eV | NIST |
| EA | 0.56 | eV | NIST |
| ΔfG° | -79.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -171.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.13 ± 0.01 | eV | NIST |
| log10WS | -1.90 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.312 | Crippen Calculated Property | |
| McVol | 102.960 | ml/mol | McGowan Calculated Property |
| Pc | 4316.89 | kPa | Joback Calculated Property |
| Inp | 1166.00 | NIST | |
| Ip | 2347.00 | NIST | |
| Tboil | [519.50; 519.70] | K |
|
| Tboil | 519.70 | K | NIST |
| Tboil | 519.50 ± 1.50 | K | NIST |
| Tc | 764.21 | K | Relay (1.0) Calculated Property |
| Tfus | [387.25; 389.15] | K |
|
| Tfus | 387.25 | K | Solubility determination and thermodynamic modelling of terephthaldialdehyde in ten organic solvents from T = (273.15 to 318.15) K and mixing properties of solutions |
| Tfus | 389.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 389.00 | K | NIST |
Cheméo can also estimate Critical Volume 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [130.31; 292.05] | 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 | -1.19000e+00 | |||
| Coefficient B | 5.74400e-01 | |||
| Coefficient C | -3.61560e-04 | |||
| Coefficient D | 8.04000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 130.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 160.33 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 186.74 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 209.80 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 229.77 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 246.89 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 261.43 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 273.63 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 283.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 292.05 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0008857; 0.0003614] | Pa×s | [388.47; 513.40] |
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 | -1.07132e+01 | |||
| Coefficient B | 1.43114e+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. | 388.47 | |||
| Temperature range, max. | 513.40 | |||
| η | 0.0008857 | Pa×s | 388.47 | Calculated Property |
| η | 0.0007800 | Pa×s | 402.35 | Calculated Property |
| η | 0.0006928 | Pa×s | 416.23 | Calculated Property |
| η | 0.0006200 | Pa×s | 430.11 | Calculated Property |
| η | 0.0005587 | Pa×s | 443.99 | Calculated Property |
| η | 0.0005067 | Pa×s | 457.87 | Calculated Property |
| η | 0.0004622 | Pa×s | 471.76 | Calculated Property |
| η | 0.0004238 | Pa×s | 485.64 | Calculated Property |
| η | 0.0003905 | Pa×s | 499.52 | Calculated Property |
| η | 0.0003614 | Pa×s | 513.40 | Calculated Property |
Similar Compounds
Find more compounds similar to Terephthalaldehyde.
Mixtures
- Formamide, N,N-dimethyl- + Ethanol + Terephthalaldehyde
- 2-Propanol + Formamide, N,N-dimethyl- + Terephthalaldehyde
- Formamide, N,N-dimethyl- + Terephthalaldehyde + Ethyl Acetate
- Formamide, N,N-dimethyl- + 1-Butanol, 3-methyl- + Terephthalaldehyde
- Terephthalaldehyde + Ethyl Acetate
- Ethanol + Terephthalaldehyde
- 1-Propanol + Terephthalaldehyde
- 2-Propanol + Terephthalaldehyde
- Terephthalaldehyde + 1-Butanol
- Terephthalaldehyde + Acetone
- 2-Butanone + Terephthalaldehyde
- Benzyl alcohol + Terephthalaldehyde
- Acetonitrile + Terephthalaldehyde
- 1-Butanol, 3-methyl- + Terephthalaldehyde
- Formamide, N,N-dimethyl- + Terephthalaldehyde
- Terephthalaldehyde + Ethyl Acetate + Benzaldehyde, 4-hydroxy-
- Terephthalaldehyde + Acetone + Benzaldehyde, 4-hydroxy-
- 2-Pyrrolidinone, 1-methyl- + Terephthalaldehyde
- Formamide, N,N-dimethyl- + Terephthalaldehyde + Terephthalic acid
- 2-Pyrrolidinone, 1-methyl- + Terephthalaldehyde + Terephthalic acid
Find more mixtures with Terephthalaldehyde.
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
- Solubility determination and thermodynamic modelling of terephthaldialdehyde in ten organic solvents from T = (273.15 to 318.15) K and mixing properties of solutions
- Determination and correlation of terephthaldialdehyde solubility in (ethanol, isopropanol, ethyl acetate, isopentanol) + N,Ndimethylformamide mixed solvents at temperatures from 273.15 K to 318.15 K
- Solubility of Terephthaldialdehyde in N-Methyl-2-pyrrolidone and Solid-Liquid Phase Equilibrium for Ternary Systems of Terephthalic Acid + Terephthaldialdehyde + N,N-Dimethylformamide/N-Methyl-2-pyrrolidone
- Determination and Modeling of Solid-Liquid Equilibrium for Ternary Systems of Terephthaldialdehyde + 4-Hydroxybenzaldehyde + Ethyl Acetate/Acetone
- Joback Method
- McGowan Method
- NIST Webbook
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