- InChI
- InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
- InChI Key
- UXMQORVHJMUQFD-UHFFFAOYSA-N
- Formula
- C13H18O
- SMILES
- CCCCCCC(=O)c1ccccc1
- Molecular Weight1
- 190.28
- CAS
- 1671-75-6
- Other Names
-
- 1-Heptanone, 1-phenyl-
- 1-Phenylheptan-1-one
- n-Heptanophenone
- 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).
- 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).
- 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 | 0.5940 | Relay (1.0) Calculated Property | |
| ΔfG° | 42.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -194.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.840 | Crippen Calculated Property | |
| McVol | 171.840 | ml/mol | McGowan Calculated Property |
| Pc | 2329.27 | kPa | Joback Calculated Property |
| Inp | [1538.00; 1538.00] |
|
|
| Inp | 1538.00 | NIST | |
| Inp | 1538.00 | NIST | |
| Tboil | 547.98 | K | Relay (1.0) Calculated Property |
| Tc | 754.82 | K | Relay (1.0) Calculated Property |
| Tfus | [289.55; 290.00] | K |
|
| Tfus | 289.55 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 290.00 ± 3.00 | K | NIST |
| Vc | 0.644 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 64.60 | kJ/mol | 461.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 428.20 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [224.93; 560.50] | 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 | -3.54750e+01 | |||
| Coefficient B | 1.13192e+00 | |||
| Coefficient C | -6.95900e-04 | |||
| Coefficient D | 1.59960e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 224.93 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 284.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 338.12 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 384.92 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 425.87 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 461.47 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 492.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 518.65 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 541.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 560.51 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0047245; 0.0002476] | Pa×s | [289.77; 547.80] |
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 | -1.16155e+01 | |||
| Coefficient B | 1.81413e+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. | 289.77 | |||
| Temperature range, max. | 547.80 | |||
| η | 0.0047245 | Pa×s | 289.77 | Calculated Property |
| η | 0.0026889 | Pa×s | 318.44 | Calculated Property |
| η | 0.0016797 | Pa×s | 347.11 | Calculated Property |
| η | 0.0011274 | Pa×s | 375.78 | Calculated Property |
| η | 0.0008007 | Pa×s | 404.45 | Calculated Property |
| η | 0.0005950 | Pa×s | 433.12 | Calculated Property |
| η | 0.0004588 | Pa×s | 461.79 | Calculated Property |
| η | 0.0003646 | Pa×s | 490.46 | Calculated Property |
| η | 0.0002973 | Pa×s | 519.13 | Calculated Property |
| η | 0.0002476 | Pa×s | 547.80 | Calculated Property |
Similar Compounds
Find more compounds similar to Heptanophenone.
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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