- InChI
- InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
- InChI Key
- KVBWBCRPWVKFQT-UHFFFAOYSA-N
- Formula
- C7H5IO2
- SMILES
- O=C(O)c1cccc(I)c1
- Molecular Weight1
- 248.02
- CAS
- 618-51-9
- Other Names
-
- 3-Iodobenzoic acid
- Benzoic acid, m-iodo-
- m-Iodobenzoic acid
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 | [-3153.80; -3152.00] | kJ/mol |
|
| ΔcH°solid | -3153.80 ± 2.20 | kJ/mol | NIST |
| ΔcH°solid | -3152.00 ± 3.00 | kJ/mol | NIST |
| ΔfG° | -96.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -219.00 ± 2.20 | kJ/mol | NIST |
| ΔfH°solid | -315.40 ± 2.20 | kJ/mol | NIST |
| ΔfusH° | 17.63 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [96.40; 111.10] | kJ/mol |
|
| ΔsubH° | 111.10 ± 1.90 | kJ/mol | NIST |
| ΔsubH° | 96.40 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 66.91 | kJ/mol | Joback Calculated Property |
| log10WS | -3.27 | Aq. Sol... | |
| logPoct/wat | 1.989 | Crippen Calculated Property | |
| McVol | 118.990 | ml/mol | McGowan Calculated Property |
| Pc | 4815.84 | kPa | Joback Calculated Property |
| Tboil | 630.41 | K | Joback Calculated Property |
| Tc | 868.95 | K | Joback Calculated Property |
| Tfus | [458.90; 460.58] | K |
|
| Tfus | 460.58 | K | Aq. Sol... |
| Tfus | 458.90 | K | Thermoc... |
| Ttriple | 460.30 ± 0.01 | K | NIST |
| Vc | 0.432 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [227.76; 262.84] | J/mol×K | [630.41; 868.95] |
|
| Cp,gas | 227.76 | J/mol×K | 630.41 | Joback Calculated Property |
| Cp,gas | 234.94 | J/mol×K | 670.17 | Joback Calculated Property |
| Cp,gas | 241.53 | J/mol×K | 709.92 | Joback Calculated Property |
| Cp,gas | 247.57 | J/mol×K | 749.68 | Joback Calculated Property |
| Cp,gas | 253.10 | J/mol×K | 789.44 | Joback Calculated Property |
| Cp,gas | 258.18 | J/mol×K | 829.20 | Joback Calculated Property |
| Cp,gas | 262.84 | J/mol×K | 868.95 | Joback Calculated Property |
| η | [0.0001104; 0.0036678] | Pa×s | [376.40; 630.41] |
|
| η | 0.0036678 | Pa×s | 376.40 | Joback Calculated Property |
| η | 0.0015227 | Pa×s | 418.74 | Joback Calculated Property |
| η | 0.0007429 | Pa×s | 461.07 | Joback Calculated Property |
| η | 0.0004089 | Pa×s | 503.41 | Joback Calculated Property |
| η | 0.0002470 | Pa×s | 545.74 | Joback Calculated Property |
| η | 0.0001604 | Pa×s | 588.08 | Joback Calculated Property |
| η | 0.0001104 | Pa×s | 630.41 | Joback Calculated Property |
| ΔfusH | 28.70 | kJ/mol | 460.40 | NIST |
| ΔsubH | 109.60 ± 0.50 | kJ/mol | 355.00 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-iodo-.
Sources
- Crippen Method
- Thermochemistry of halogenobenzoic acids as an access to PC-SAFT solubility modeling
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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