- InChI
- InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
- InChI Key
- XZIDTOHMJBOSOX-UHFFFAOYSA-N
- Formula
- C7H3Cl3O2
- SMILES
- O=C(O)c1c(Cl)ccc(Cl)c1Cl
- Molecular Weight1
- 225.46
- CAS
- 50-31-7
- Other Names
-
- Benzac 1,281
- HC 1281
- T-2
- Trysben
- TCB
- 2,3,6-Trichlorobenzoic acid
- 2,3,6-TBA
- 2,3,6-TCBA
- Acide trichlorobenzoique
- Benzabar
- Benzac-1281
- Benzak
- Fen-all
- Kyselina 2,3,6-trichlorbenzoova
- NCI-C60242
- 2,3,6-Tba(the herbicide)
- 2,3,6-TCB
- TCBA
- Tribac
- 2,3,6-Trichlorbenzoesaeure
- Trichlorobenzoic acid
- Trisben
- Cp,gas : Ideal gas 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).
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -209.95 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -297.72 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.02 | kJ/mol | Joback Calculated Property |
| log10WS | -3.59 | Crippen Calculated Property | |
| logPoct/wat | 3.345 | Crippen Calculated Property | |
| McVol | 129.890 | ml/mol | McGowan Calculated Property |
| Pc | 4109.14 | kPa | Joback Calculated Property |
| Tboil | 659.52 | K | Joback Calculated Property |
| Tc | 883.58 | K | Joback Calculated Property |
| Tfus | 402.70 ± 0.20 | K | NIST |
| Vc | 0.491 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [247.03; 275.65] | J/mol×K | [659.52; 883.58] | 
|
| Cp,gas | 247.03 | J/mol×K | 659.52 | Joback Calculated Property |
| Cp,gas | 252.82 | J/mol×K | 696.86 | Joback Calculated Property |
| Cp,gas | 258.18 | J/mol×K | 734.21 | Joback Calculated Property |
| Cp,gas | 263.13 | J/mol×K | 771.55 | Joback Calculated Property |
| Cp,gas | 267.68 | J/mol×K | 808.89 | Joback Calculated Property |
| Cp,gas | 271.85 | J/mol×K | 846.23 | Joback Calculated Property |
| Cp,gas | 275.65 | J/mol×K | 883.58 | Joback Calculated Property |
| η | [0.0000877; 0.0012269] | Pa×s | [433.14; 659.52] |
|
| η | 0.0012269 | Pa×s | 433.14 | Joback Calculated Property |
| η | 0.0006628 | Pa×s | 470.87 | Joback Calculated Property |
| η | 0.0003923 | Pa×s | 508.60 | Joback Calculated Property |
| η | 0.0002496 | Pa×s | 546.33 | Joback Calculated Property |
| η | 0.0001684 | Pa×s | 584.06 | Joback Calculated Property |
| η | 0.0001192 | Pa×s | 621.79 | Joback Calculated Property |
| η | 0.0000877 | Pa×s | 659.52 | Joback Calculated Property |
| ΔfusH | [23.85; 23.85] | kJ/mol | [402.70; 402.70] |
|
| ΔfusH | 23.85 | kJ/mol | 402.70 | NIST |
| ΔfusH | 23.85 | kJ/mol | 402.70 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 2,3,6-trichloro-.
Sources
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