- InChI
- InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
- InChI Key
- MFEILWXBDBCWKF-UHFFFAOYSA-N
- Formula
- C9H9ClO
- SMILES
- O=C(Cl)CCc1ccccc1
- Molecular Weight1
- 168.62
- Other Names
-
- 3-Phenylpropanoyl chloride
- 3-Phenylpropionic acid chloride
- Benzenepropanoyl chloride
- Dihydrocinnamoyl chloride
- Hydrocinnamoyl chloride
- Hydrocinnamyl chloride
- NSC 2854
- Propionyl chloride, 3-phenyl-
- «beta»-Phenylpropanoyl chloride
- «beta»-Phenylpropionyl chloride
- ω : Acentric Factor.
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.4382 | Relay (1.0) Calculated Property | |
| ΔfG° | -3.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -119.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.28 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.385 | Crippen Calculated Property | |
| McVol | 127.720 | ml/mol | McGowan Calculated Property |
| Pc | 3360.64 | kPa | Joback Calculated Property |
| Inp | 1280.50 | NIST | |
| Tboil | 502.33 | K | Relay (1.0) Calculated Property |
| Tc | 720.40 | K | Relay (1.0) Calculated Property |
| Tfus | 268.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.449 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [380.20; 389.50] | K | [1.50; 2.00] |
|
| Tboilr | 380.20 | K | 1.50 | NIST |
| Tboilr | 389.50 ± 0.50 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [153.48; 362.41] | 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 | -1.89480e+01 | |||
| Coefficient B | 7.58700e-01 | |||
| Coefficient C | -4.98700e-04 | |||
| Coefficient D | 1.21360e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 153.48 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 192.42 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 226.53 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 256.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 281.82 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 303.75 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 322.40 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 338.13 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 351.34 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 362.41 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0052694; 0.0002863] | Pa×s | [268.65; 523.06] |
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 | -1.12343e+01 | |||
| Coefficient B | 1.60881e+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. | 268.65 | |||
| Temperature range, max. | 523.06 | |||
| η | 0.0052694 | Pa×s | 268.65 | Calculated Property |
| η | 0.0029796 | Pa×s | 296.92 | Calculated Property |
| η | 0.0018604 | Pa×s | 325.18 | Calculated Property |
| η | 0.0012525 | Pa×s | 353.45 | Calculated Property |
| η | 0.0008941 | Pa×s | 381.72 | Calculated Property |
| η | 0.0006686 | Pa×s | 409.99 | Calculated Property |
| η | 0.0005191 | Pa×s | 438.25 | Calculated Property |
| η | 0.0004156 | Pa×s | 466.52 | Calculated Property |
| η | 0.0003413 | Pa×s | 494.79 | Calculated Property |
| η | 0.0002863 | Pa×s | 523.06 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Phenylpropionyl 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).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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