Chemical Properties of caryophyllene formate

InChI

InChI=1S/C16H26O2/c1-14(2)9-13-12(14)5-8-15(3)6-4-7-16(13,10-15)18-11-17/h11-13H,4-10H2,1-3H3

InChI Key

BGEIOYHSLPDHJC-UHFFFAOYSA-N

Formula

C16H26O2

SMILES

CC12CCCC(OC=O)(C1)C1CC(C)(C)C1CC2

Molecular Weight¹

250.38

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	14.60	kJ/mol	Joback Calculated Property
logPoct/wat	3.935		Crippen Calculated Property
McVol	211.160	ml/mol	McGowan Calculated Property
Inp	[1559.00; 1559.00]
Inp	1559.00		NIST
Inp	1559.00		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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[263.47; 816.62]	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			-3.10840e+02
Coefficient B			2.81876e+00
Coefficient C			-2.96780e-03
Coefficient D			1.27650e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	263.47	J/mol×K	273.00	Calculated Property
Cp,gas	371.45	J/mol×K	353.78	Calculated Property
Cp,gas	458.38	J/mol×K	434.56	Calculated Property
Cp,gas	528.30	J/mol×K	515.33	Calculated Property
Cp,gas	585.25	J/mol×K	596.11	Calculated Property
Cp,gas	633.25	J/mol×K	676.89	Calculated Property
Cp,gas	676.36	J/mol×K	757.67	Calculated Property
Cp,gas	718.59	J/mol×K	838.44	Calculated Property
Cp,gas	764.00	J/mol×K	919.22	Calculated Property
Cp,gas	816.62	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to caryophyllene formate.

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.