- InChI
- InChI=1S/C18H18O3/c1-2-3-12-21-17(19)18(20)15-10-6-4-8-13(15)14-9-5-7-11-16(14)18/h4-11,20H,2-3,12H2,1H3
- InChI Key
- PSGPXWYGJGGEEG-UHFFFAOYSA-N
- Formula
- C18H18O3
- SMILES
-
CCCCOC(=O)C1(O)c2ccccc2-c2cccc
c21 - Molecular Weight1
- 282.34
- Other Names
-
- 9-Hydroxyfluorene-9-Carboxylic acid butyl ester
- 9-Hydroxyfluorene-9-carboxylic acid n-butyl ester
- Butyl 9-hydroxy-9-fluorenecarboxylate
- Butyl 9-hydroxyfluorene-9-carboxylate
- Butyl 9-hydroxyfluorenyl-9-carboxylate
- Butyl ester of 9-hydroxyfluorene-9-carboxylic acid
- Butyl flurenol
- Butyl morphactin
- EMD 7311 W
- Fluorene-9-carboxylic acid, 9-hydroxy-, butyl ester
- Flurecol-Butyl
- Flurenol butyl ester
- Flurenol ester
- Flurenol-butyl
- Flurenol-n-butyl ester
- IT 3233
- Morphactin IT 3233
- TH 407-H
- butyl 9-hydroxy-9H-fluorene-9-carboxylate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8386 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -377.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.24 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -4.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.246 | Crippen Calculated Property | |
| McVol | 219.410 | ml/mol | McGowan Calculated Property |
| Pc | 2284.95 | kPa | Joback Calculated Property |
| Tboil | 638.81 | K | Relay (1.0) Calculated Property |
| Tc | 941.41 | K | Relay (1.0) Calculated Property |
| Tfus | [344.15; 344.68] | K |
|
| Tfus | 344.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 344.68 ± 0.20 | K | NIST |
| Vc | 0.807 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [289.17; 715.12] | 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 | -1.11977e+02 | |||
| Coefficient B | 1.87822e+00 | |||
| Coefficient C | -1.66512e-03 | |||
| Coefficient D | 6.14000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 289.17 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 371.28 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 440.16 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 497.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 546.01 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 586.87 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 622.27 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 654.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 684.45 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 715.12 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 9H-Fluorene-9-carboxylic acid, 9-hydroxy-, butyl ester.
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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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