Chemical Properties of Celestolide (CAS 13171-00-1)

InChI

InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

InChI Key

IKTHMQYJOWTSJO-UHFFFAOYSA-N

Formula

C17H24O

SMILES

CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C

Molecular Weight¹

244.37

CAS

13171-00-1

Other Names

• Ethanone, 1-[6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]-
• 4-Acetyl-6-tert-butyl-1,1-dimethyl indan
• 1-(6-tert-Butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanone
• Indane, 4-acetyl-1,1-dimethyl-6-(1,1-dimethylethyl)
• 6-tert-Butyl-1,1-dimethylindan-4-yl methyl ketone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-285.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.68	kJ/mol	Joback Calculated Property
ΔvapH°	81.86	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.411		Crippen Calculated Property
McVol	217.340	ml/mol	McGowan Calculated Property
Inp	[1705.10; 1706.00]
Inp	1705.10		NIST
Inp	1706.00		NIST
I	2145.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[288.61; 746.28]	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			-1.20920e+02
Coefficient B			1.90212e+00
Coefficient C			-1.63698e-03
Coefficient D			6.02060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	288.61	J/mol×K	273.00	Calculated Property
Cp,gas	373.78	J/mol×K	353.78	Calculated Property
Cp,gas	445.94	J/mol×K	434.56	Calculated Property
Cp,gas	506.97	J/mol×K	515.33	Calculated Property
Cp,gas	558.79	J/mol×K	596.11	Calculated Property
Cp,gas	603.30	J/mol×K	676.89	Calculated Property
Cp,gas	642.39	J/mol×K	757.67	Calculated Property
Cp,gas	677.99	J/mol×K	838.44	Calculated Property
Cp,gas	711.98	J/mol×K	919.22	Calculated Property
Cp,gas	746.28	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Celestolide.

Sources

• Cheméo Relay (1.0)
• 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
• Crippen Method
• Joback 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.
These property values are available through the Cheméo API. A free account gives you an access key.