Chemical Properties of Pinonaldehyde (CAS 2704-78-1)

InChI

InChI=1S/C10H16O2/c1-7(12)9-6-8(4-5-11)10(9,2)3/h5,8-9H,4,6H2,1-3H3

InChI Key

GCHDWVBHKDJOKU-UHFFFAOYSA-N

Formula

C10H16O2

SMILES

CC(=O)C1CC(CC=O)C1(C)C

Molecular Weight¹

168.23

CAS

2704-78-1

Other Names

• 3-Acetyl-2,2-dimethylcyclobutaneacetaldehyde (pinonaldehyde)

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	17.42	kJ/mol	Joback Calculated Property
logPoct/wat	1.827		Crippen Calculated Property
McVol	144.040	ml/mol	McGowan Calculated Property
Inp	[1276.00; 1276.00]
Inp	1276.00		NIST
Inp	1276.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[195.72; 517.20]	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			-8.09190e+01
Coefficient B			1.28056e+00
Coefficient C			-1.09010e-03
Coefficient D			4.07660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	195.72	J/mol×K	273.00	Calculated Property
Cp,gas	253.73	J/mol×K	353.78	Calculated Property
Cp,gas	303.16	J/mol×K	434.56	Calculated Property
Cp,gas	345.29	J/mol×K	515.33	Calculated Property
Cp,gas	381.43	J/mol×K	596.11	Calculated Property
Cp,gas	412.85	J/mol×K	676.89	Calculated Property
Cp,gas	440.85	J/mol×K	757.67	Calculated Property
Cp,gas	466.71	J/mol×K	838.44	Calculated Property
Cp,gas	491.73	J/mol×K	919.22	Calculated Property
Cp,gas	517.20	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pinonaldehyde.

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.