- 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).
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- 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).
- 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).
- 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 |
|---|---|---|---|
| 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 |
| ΔfG° | -162.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -240.03 | kJ/mol | Joback 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° | 58.60 | kJ/mol | Joback Calculated Property |
| log10WS | -3.25 | Crippen Calculated Property | |
| logPoct/wat | 2.445 | Crippen Calculated Property | |
| McVol | 127.440 | ml/mol | McGowan Calculated Property |
| Pc | 3819.82 | kPa | Joback Calculated Property |
| S°solid,1 bar | 226.10 | J/mol×K | NIST |
| Tboil | 539.20 | K | NIST |
| Tc | 838.34 | K | Joback Calculated Property |
| Tfus | 378.56 | K | Joback Calculated Property |
| Vc | 0.485 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [247.41; 288.72] | J/mol×K | [596.70; 838.34] |
|
| Cp,gas | 247.41 | J/mol×K | 596.70 | Joback Calculated Property |
| Cp,gas | 255.95 | J/mol×K | 636.97 | Joback Calculated Property |
| Cp,gas | 263.78 | J/mol×K | 677.25 | Joback Calculated Property |
| Cp,gas | 270.94 | J/mol×K | 717.52 | Joback Calculated Property |
| Cp,gas | 277.47 | J/mol×K | 757.79 | Joback Calculated Property |
| Cp,gas | 283.38 | J/mol×K | 798.06 | Joback Calculated Property |
| Cp,gas | 288.72 | J/mol×K | 838.34 | Joback Calculated Property |
| Cp,solid | 207.90 | J/mol×K | 300.00 | NIST |
| η | [0.0003196; 0.0019653] | Pa×s | [378.56; 596.70] |
|
| η | 0.0019653 | Pa×s | 378.56 | Joback Calculated Property |
| η | 0.0012716 | Pa×s | 414.92 | Joback Calculated Property |
| η | 0.0008826 | Pa×s | 451.27 | Joback Calculated Property |
| η | 0.0006468 | Pa×s | 487.63 | Joback Calculated Property |
| η | 0.0004949 | Pa×s | 523.99 | Joback Calculated Property |
| η | 0.0003921 | Pa×s | 560.34 | Joback Calculated Property |
| η | 0.0003196 | Pa×s | 596.70 | Joback Calculated Property |
| 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 |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [379.50; 612.51] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.34936e+01 | |||
| Coefficient B | -5.01164e+03 | |||
| 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
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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