- InChI
- InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H
- InChI Key
- PASDCCFISLVPSO-UHFFFAOYSA-N
- Formula
- C7H5ClO
- SMILES
- O=C(Cl)c1ccccc1
- Molecular Weight1
- 140.57
- CAS
- 98-88-4
- Other Names
-
- ALPHA-CHLORO-BENZALDEHYDE
- Benzaldehyde, «alpha»-chloro-
- Benzenecarbonyl chloride
- Benzoic acid, chloride
- Benzoylchloride
- UN 1736
- «alpha»-Chlorobenzaldehyde
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid 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°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (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).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- γ : Surface Tension (N/m).
- 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 |
|---|---|---|---|
| ω | 0.4205 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔcH°liquid | -3332.60 | kJ/mol | NIST |
| ΔfG° | -20.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -109.00 ± 4.20 | kJ/mol | NIST |
| ΔfH°liquid | [-164.40; -157.30] | kJ/mol |
|
| ΔfH°liquid | -157.30 ± 0.40 | kJ/mol | NIST |
| ΔfH°liquid | -160.30 | kJ/mol | NIST |
| ΔfH°liquid | -164.40 | kJ/mol | NIST |
| ΔfusH° | 13.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.80 ± 4.20 | kJ/mol | NIST |
| IE | [9.52; 10.00] | eV |
|
| IE | 9.53 | eV | NIST |
| IE | 9.54 | eV | NIST |
| IE | 9.52 | eV | NIST |
| IE | 9.69 | eV | NIST |
| IE | 9.92 | eV | NIST |
| IE | 9.85 | eV | NIST |
| IE | 9.70 ± 0.01 | eV | NIST |
| IE | 9.79 | eV | NIST |
| IE | 10.00 | eV | NIST |
| IE | 9.79 | eV | NIST |
| log10WS | -2.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.066 | Crippen Calculated Property | |
| McVol | 99.540 | ml/mol | McGowan Calculated Property |
| Pc | 4060.09 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | [1036.50; 1095.10] |
|
|
| Inp | 1080.00 | NIST | |
| Inp | 1036.50 | NIST | |
| Inp | 1038.00 | NIST | |
| Inp | 1095.10 | NIST | |
| Inp | 1046.00 | NIST | |
| Tboil | [469.00; 472.20] | K |
|
| Tboil | 469.85 | K | KDB |
| Tboil | 470.40 | K | NIST |
| Tboil | 471.00 | K | NIST |
| Tboil | 470.00 | K | NIST |
| Tboil | 471.00 ± 7.00 | K | NIST |
| Tboil | 469.00 ± 3.00 | K | NIST |
| Tboil | 471.00 ± 3.00 | K | NIST |
| Tboil | 472.20 ± 3.00 | K | NIST |
| Tboil | 470.35 ± 0.50 | K | NIST |
| Tc | 697.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | [272.00; 272.75] | K |
|
| Tfus | 272.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 272.55 | K | KDB |
| Tfus | 272.00 | K | NIST |
| Tfus | 272.52 ± 0.35 | K | NIST |
| Tfus | 272.75 ± 0.20 | K | NIST |
| Vc | 0.367 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 187.00 | J/mol×K | 298.00 | NIST |
| ΔvapH | 49.60 | kJ/mol | 387.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [111.05; 259.23] | 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 | -1.71300e+01 | |||
| Coefficient B | 5.68700e-01 | |||
| Coefficient C | -3.89900e-04 | |||
| Coefficient D | 9.75600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 111.05 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 139.58 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 164.38 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 185.75 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 203.99 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 219.43 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 232.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 243.10 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 251.95 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 259.23 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0030171; 0.0003015] | Pa×s | [272.39; 487.90] |
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 | -1.10183e+01 | |||
| Coefficient B | 1.42049e+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. | 272.39 | |||
| Temperature range, max. | 487.90 | |||
| η | 0.0030171 | Pa×s | 272.39 | Calculated Property |
| η | 0.0019796 | Pa×s | 296.34 | Calculated Property |
| η | 0.0013834 | Pa×s | 320.28 | Calculated Property |
| η | 0.0010162 | Pa×s | 344.23 | Calculated Property |
| η | 0.0007770 | Pa×s | 368.17 | Calculated Property |
| η | 0.0006139 | Pa×s | 392.12 | Calculated Property |
| η | 0.0004984 | Pa×s | 416.06 | Calculated Property |
| η | 0.0004139 | Pa×s | 440.01 | Calculated Property |
| η | 0.0003503 | Pa×s | 463.95 | Calculated Property |
| η | 0.0003015 | Pa×s | 487.90 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.62] | kPa | [345.72; 489.08] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.61165e+01 | |||
| Coefficient B | -4.88082e+03 | |||
| Coefficient C | -3.73660e+01 | |||
| Temperature range, min. | 345.72 | |||
| Temperature range, max. | 489.08 | |||
| Pvap | 1.33 | kPa | 345.72 | Calculated Property |
| Pvap | 2.90 | kPa | 361.65 | Calculated Property |
| Pvap | 5.87 | kPa | 377.58 | Calculated Property |
| Pvap | 11.15 | kPa | 393.51 | Calculated Property |
| Pvap | 20.05 | kPa | 409.44 | Calculated Property |
| Pvap | 34.36 | kPa | 425.36 | Calculated Property |
| Pvap | 56.43 | kPa | 441.29 | Calculated Property |
| Pvap | 89.25 | kPa | 457.22 | Calculated Property |
| Pvap | 136.51 | kPa | 473.15 | Calculated Property |
| Pvap | 202.62 | kPa | 489.08 | Calculated Property |
| Pvap | [0.13; 101.26] | kPa | [305.30; 470.40] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.52269e+01 | |||
| Coefficient B | -4.55550e+03 | |||
| Coefficient C | -4.10110e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 305.30 | |||
| Temperature range, max. | 470.40 | |||
| Pvap | 0.13 | kPa | 305.30 | Calculated Property |
| Pvap | 0.41 | kPa | 323.64 | Calculated Property |
| Pvap | 1.10 | kPa | 341.99 | Calculated Property |
| Pvap | 2.61 | kPa | 360.33 | Calculated Property |
| Pvap | 5.67 | kPa | 378.68 | Calculated Property |
| Pvap | 11.37 | kPa | 397.02 | Calculated Property |
| Pvap | 21.29 | kPa | 415.37 | Calculated Property |
| Pvap | 37.58 | kPa | 433.71 | Calculated Property |
| Pvap | 63.07 | kPa | 452.06 | Calculated Property |
| Pvap | 101.26 | kPa | 470.40 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.04; 0.02] | N/m | [272.15; 470.15] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 7.09495e-02 | |||
| Coefficient B | -1.08400e-04 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 272.15 | |||
| Temperature range, max. | 470.15 | |||
| γ | 0.04 | N/m | 272.15 | Calculated Property |
| γ | 0.04 | N/m | 294.15 | Calculated Property |
| γ | 0.04 | N/m | 316.15 | Calculated Property |
| γ | 0.03 | N/m | 338.15 | Calculated Property |
| γ | 0.03 | N/m | 360.15 | Calculated Property |
| γ | 0.03 | N/m | 382.15 | Calculated Property |
| γ | 0.03 | N/m | 404.15 | Calculated Property |
| γ | 0.02 | N/m | 426.15 | Calculated Property |
| γ | 0.02 | N/m | 448.15 | Calculated Property |
| γ | 0.02 | N/m | 470.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoyl chloride.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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