- InChI
- InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H
- InChI Key
- LXEJRKJRKIFVNY-UHFFFAOYSA-N
- Formula
- C8H4Cl2O2
- SMILES
- O=C(Cl)c1ccc(C(=O)Cl)cc1
- Molecular Weight1
- 203.02
- CAS
- 100-20-9
- Other Names
-
- 1,4-Benzenedicarbonyl chloride
- NSC 41885
- Terephthalic acid chloride
- Terephthalic acid dichloride
- Terephthalic dichloride
- Terephthaloyl chloride
- Terephthaloyl dichloride
- Terephthalyl dichloride
- p-Phenylenedicarbonyl dichloride
- p-Phthaloyl chloride
- p-Phthaloyl dichloride
- p-Phthalyl dichloride
- 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).
- 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).
- 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).
- Pvap : Vapor pressure (kPa).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point 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 |
|---|---|---|---|
| ΔcH°solid | [-3382.00; -3380.80] | kJ/mol |
|
| ΔcH°solid | -3380.80 ± 2.50 | kJ/mol | NIST |
| ΔcH°solid | -3382.00 ± 3.00 | kJ/mol | NIST |
| ΔfH°gas | -300.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [-384.00; -338.90] | kJ/mol |
|
| ΔfH°solid | -338.90 ± 2.50 | kJ/mol | NIST |
| ΔfH°solid | -384.00 | kJ/mol | NIST |
| ΔfusH° | 21.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.53 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.445 | Crippen Calculated Property | |
| McVol | 127.440 | ml/mol | McGowan Calculated Property |
| S°solid,1 bar | 226.10 | J/mol×K | NIST |
| Tboil | 539.20 | K | NIST |
| Tfus | 373.02 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 207.90 | J/mol×K | 300.00 | NIST |
| ΔfusH | [2.34; 21.10] | kJ/mol | [337.30; 356.10] |
|
| ΔfusH | 2.34 | kJ/mol | 337.30 | NIST |
| ΔfusH | 21.10 | kJ/mol | 356.10 | NIST |
| ΔfusH | 21.10 | kJ/mol | 356.10 | NIST |
| ΔvapH | 56.20 | kJ/mol | 463.50 | NIST |
| ΔfusS | [6.92; 59.25] | J/mol×K | [337.30; 356.10] |
|
| ΔfusS | 6.92 | J/mol×K | 337.30 | NIST |
| ΔfusS | 59.25 | J/mol×K | 356.10 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [149.15; 305.07] | 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 | 1.65100e+01 | |||
| Coefficient B | 5.83000e-01 | |||
| Coefficient C | -3.78960e-04 | |||
| Coefficient D | 8.45200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 149.15 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 179.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 205.23 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 227.88 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 247.28 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 263.72 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 277.45 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 288.74 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 297.85 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 305.07 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0019653; 0.0003366] | Pa×s | [378.56; 587.03] |
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 | -1.12007e+01 | |||
| Coefficient B | 1.88090e+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. | 378.56 | |||
| Temperature range, max. | 587.03 | |||
| η | 0.0019653 | Pa×s | 378.56 | Calculated Property |
| η | 0.0014757 | Pa×s | 401.72 | Calculated Property |
| η | 0.0011433 | Pa×s | 424.89 | Calculated Property |
| η | 0.0009094 | Pa×s | 448.05 | Calculated Property |
| η | 0.0007398 | Pa×s | 471.21 | Calculated Property |
| η | 0.0006136 | Pa×s | 494.38 | Calculated Property |
| η | 0.0005176 | Pa×s | 517.54 | Calculated Property |
| η | 0.0004429 | Pa×s | 540.71 | Calculated Property |
| η | 0.0003840 | Pa×s | 563.87 | Calculated Property |
| η | 0.0003366 | Pa×s | 587.03 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [379.50; 612.51] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.34936e+01 | |||
| Coefficient B | -5.01164e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Temperature range, min. | 379.50 | |||
| Temperature range, max. | 612.51 | |||
| Pvap | 1.33 | kPa | 379.50 | Calculated Property |
| Pvap | 3.10 | kPa | 405.39 | Calculated Property |
| Pvap | 6.51 | kPa | 431.28 | Calculated Property |
| Pvap | 12.57 | kPa | 457.17 | Calculated Property |
| Pvap | 22.62 | kPa | 483.06 | Calculated Property |
| Pvap | 38.34 | kPa | 508.95 | Calculated Property |
| Pvap | 61.76 | kPa | 534.84 | Calculated Property |
| Pvap | 95.19 | kPa | 560.73 | Calculated Property |
| Pvap | 141.22 | kPa | 586.62 | Calculated Property |
| Pvap | 202.64 | kPa | 612.51 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,4-Benzenedicarbonyl dichloride.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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