Chemical Properties of Pindone (CAS 83-26-1)

InChI

InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3

InChI Key

RZKYEQDPDZUERB-UHFFFAOYSA-N

Formula

C14H14O3

SMILES

CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O

Molecular Weight¹

230.26

CAS

83-26-1

Other Names

• 1,3-Indandione, 2-pivaloyl-
• 1H-Indene-1,3(2H)-dione, 2-(2,2-dimethyl-1-oxopropyl)-
• 2-(2,2-Dimethyl-1-oxopropyl)-1H-indene-1,3-(2H)-dione
• 2-(Trimethylacetyl)-1,3-indandione
• 2-(Trimetil-acetil)-indan-1,3-dione
• 2-Pivaloyl-1,3-indandione
• 2-Pivaloyl-indaan-1,3-dion
• 2-Pivaloyl-indan-1,3-dion
• 2-Pivaloylindan-1,3-dione
• 2-Pivaloylindane-1,3-dione
• 2-Pivalyl-1,3-indandione
• Chemrat
• Latka 333
• NSC 31211
• Pindon
• Pivacin
• Pival
• Pivaldion
• Pivaldione
• Pivalyl
• Pivalyl Valone
• Pivalyl indan-1,3-dione
• Pivalyn
• Tri-ban
• UN 2472

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	17.01	kJ/mol	Joback Calculated Property
log10WS	-4.11		Aq. Solubility Prediction
logPoct/wat	2.297		Crippen Calculated Property
McVol	178.210	ml/mol	McGowan Calculated Property
Inp	[1740.00; 1808.00]
Inp	1783.00		NIST
Inp	1808.00		NIST
Inp	1740.00		NIST
Inp	1740.00		NIST
Inp	1783.00		NIST
Tfus	[382.70; 383.00]	K
Tfus	382.88 ± 0.20	K	NIST
Tfus	382.70 ± 0.20	K	NIST
Tfus	383.00 ± 0.20	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[236.53; 588.52]	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			-2.39400e+01
Coefficient B			1.10756e+00
Coefficient C			-5.87260e-04
Coefficient D			9.21600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	236.53	J/mol×K	273.00	Calculated Property
Cp,gas	298.47	J/mol×K	353.78	Calculated Property
Cp,gas	354.02	J/mol×K	434.56	Calculated Property
Cp,gas	403.48	J/mol×K	515.33	Calculated Property
Cp,gas	447.13	J/mol×K	596.11	Calculated Property
Cp,gas	485.27	J/mol×K	676.89	Calculated Property
Cp,gas	518.18	J/mol×K	757.67	Calculated Property
Cp,gas	546.17	J/mol×K	838.44	Calculated Property
Cp,gas	569.52	J/mol×K	919.22	Calculated Property
Cp,gas	588.52	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pindone.

Sources

• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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