- InChI
- InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
- InChI Key
- IKCLCGXPQILATA-UHFFFAOYSA-N
- Formula
- C7H5ClO2
- SMILES
- O=C(O)c1ccccc1Cl
- Molecular Weight1
- 156.57
- CAS
- 118-91-2
- Other Names
-
- 2-CBA
- 2-Chlorobenzoic acid
- Benzoic acid, o-chloro-
- Chlorobenzoic acid
- Kyselina o-chlorbenzoova
- o-Chlorobenzoic acid
- 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).
- 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).
- 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 | [-3094.10; -3073.10] | kJ/mol |
|
| ΔcH°solid | -3087.76 ± 0.25 | kJ/mol | NIST |
| ΔcH°solid | -3073.10 ± 4.60 | kJ/mol | NIST |
| ΔcH°solid | -3087.91 ± 0.69 | kJ/mol | NIST |
| ΔcH°solid | -3094.10 ± 8.40 | kJ/mol | NIST |
| ΔfG° | -166.83 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -304.20 ± 0.70 | kJ/mol | NIST |
| ΔfH°solid | [-405.10; -404.83] | kJ/mol |
|
| ΔfH°solid | -405.10 ± 0.50 | kJ/mol | NIST |
| ΔfH°solid | -404.83 ± 0.74 | kJ/mol | NIST |
| ΔfusH° | 25.25 | kJ/mol | Thermod... |
| ΔsubH° | [100.90; 106.30] | kJ/mol |
|
| ΔsubH° | 106.30 ± 0.50 | kJ/mol | NIST |
| ΔsubH° | 100.90 ± 0.50 | kJ/mol | NIST |
| ΔsubH° | 100.90 ± 0.50 | kJ/mol | NIST |
| ΔvapH° | 61.92 | kJ/mol | Joback Calculated Property |
| log10WS | -1.89 | Aq. Sol... | |
| logPoct/wat | 2.038 | Crippen Calculated Property | |
| McVol | 105.410 | ml/mol | McGowan Calculated Property |
| Pc | 4717.12 | kPa | Joback Calculated Property |
| Tboil | 574.70 | K | Joback Calculated Property |
| Tc | 789.74 | K | Joback Calculated Property |
| Tfus | [413.35; 413.45] | K |
|
| Tfus | 413.45 | K | Aq. Sol... |
| Tfus | 413.35 | K | KDB |
| Tfus | 413.40 ± 0.30 | K | NIST |
| Vc | 0.394 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [213.61; 251.74] | J/mol×K | [574.70; 789.74] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 210 220 230 240 250 600 650 700 750 | ||||
| Cp,gas | 213.61 | J/mol×K | 574.70 | Joback Calculated Property |
| Cp,gas | 221.19 | J/mol×K | 610.54 | Joback Calculated Property |
| Cp,gas | 228.25 | J/mol×K | 646.38 | Joback Calculated Property |
| Cp,gas | 234.81 | J/mol×K | 682.22 | Joback Calculated Property |
| Cp,gas | 240.90 | J/mol×K | 718.06 | Joback Calculated Property |
| Cp,gas | 246.53 | J/mol×K | 753.90 | Joback Calculated Property |
| Cp,gas | 251.74 | J/mol×K | 789.74 | Joback Calculated Property |
| Cp,solid | 163.20 | J/mol×K | 298.00 | NIST |
| η | [0.0001260; 0.0041518] | Pa×s | [348.26; 574.70] |
|
|
T(K) Dynamic viscosity (Pa×s) 0 1.00e-3 2.00e-3 3.00e-3 4.00e-3 400 500 | ||||
| η | 0.0041518 | Pa×s | 348.26 | Joback Calculated Property |
| η | 0.0017443 | Pa×s | 386.00 | Joback Calculated Property |
| η | 0.0008553 | Pa×s | 423.74 | Joback Calculated Property |
| η | 0.0004712 | Pa×s | 461.48 | Joback Calculated Property |
| η | 0.0002841 | Pa×s | 499.22 | Joback Calculated Property |
| η | 0.0001839 | Pa×s | 536.96 | Joback Calculated Property |
| η | 0.0001260 | Pa×s | 574.70 | Joback Calculated Property |
| ΔfusH | [25.25; 26.30] | kJ/mol | [413.40; 414.10] |
|
|
T(K) Enthalpy of fusion at a given temperature (kJ/mol) 25.2 25.4 25.6 25.8 26 26.2 26.4 413.40000000000003 413.6 413.80000000000007 414.00000000000006 | ||||
| ΔfusH | 25.73 | kJ/mol | 413.40 | NIST |
| ΔfusH | 25.73 | kJ/mol | 413.40 | NIST |
| ΔfusH | 25.73 | kJ/mol | 413.40 | NIST |
| ΔfusH | 25.25 | kJ/mol | 414.00 | NIST |
| ΔfusH | 26.30 | kJ/mol | 414.00 | NIST |
| ΔfusH | 26.29 | kJ/mol | 414.10 | NIST |
| ΔsubH | [79.00; 105.00] | kJ/mol | [329.50; 333.00] |
|
| ΔsubH | 105.00 ± 0.40 | kJ/mol | 329.50 | NIST |
| ΔsubH | 79.00 ± 2.00 | kJ/mol | 333.00 | NIST |
| ΔfusS | 62.20 | J/mol×K | 413.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.33; 202.63] | kPa | [415.15; 502.57] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 2.81440e+01 | |||
| Coefficient B | -9.09354e+03 | |||
| Coefficient C | -1.04301e+02 | |||
| Temperature range, min. | 415.15 | |||
| Temperature range, max. | 502.57 | |||
|
T(K) Vapor pressure (kPa) 0 50 100 150 200 450 500 | ||||
| Pvap | 0.33 | kPa | 415.15 | Calculated Property |
| Pvap | 0.80 | kPa | 424.86 | Calculated Property |
| Pvap | 1.84 | kPa | 434.58 | Calculated Property |
| Pvap | 4.04 | kPa | 444.29 | Calculated Property |
| Pvap | 8.50 | kPa | 454.00 | Calculated Property |
| Pvap | 17.17 | kPa | 463.72 | Calculated Property |
| Pvap | 33.41 | kPa | 473.43 | Calculated Property |
| Pvap | 62.84 | kPa | 483.14 | Calculated Property |
| Pvap | 114.50 | kPa | 492.86 | Calculated Property |
| Pvap | 202.63 | kPa | 502.57 | Calculated Property |
| Pvap | [0.62; 4009.83] | kPa | [415.15; 792.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.35684e+02 | |||
| Coefficient B | -1.50286e+04 | |||
| Coefficient C | -1.67303e+01 | |||
| Coefficient D | 5.18960e-06 | |||
| Temperature range, min. | 415.15 | |||
| Temperature range, max. | 792.00 | |||
|
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 2500 3000 3500 4000 500 600 700 800 | ||||
| Pvap | 0.62 | kPa | 415.15 | Calculated Property |
| Pvap | 4.12 | kPa | 457.02 | Calculated Property |
| Pvap | 18.48 | kPa | 498.89 | Calculated Property |
| Pvap | 61.99 | kPa | 540.77 | Calculated Property |
| Pvap | 167.43 | kPa | 582.64 | Calculated Property |
| Pvap | 384.21 | kPa | 624.51 | Calculated Property |
| Pvap | 779.05 | kPa | 666.38 | Calculated Property |
| Pvap | 1437.34 | kPa | 708.26 | Calculated Property |
| Pvap | 2467.45 | kPa | 750.13 | Calculated Property |
| Pvap | 4009.83 | kPa | 792.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-chloro-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Thermodynamic study of the sublimation of six halobenzoic acids
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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