Chemical Properties of 8 «alpha»,13-epoxy-14,15,16-trinorlabd-12-ene

InChI

InChI=1S/C17H28O/c1-15(2)9-6-10-16(3)13(15)8-11-17(4)14(16)7-5-12-18-17/h5,12-14H,6-11H2,1-4H3/t13?,14?,16-,17+/m0/s1

InChI Key

PTSWQZGZSZFGQN-YQEWQEHLSA-N

Formula

C17H28O

SMILES

CC1(C)CCCC2(C)C1CCC1(C)OC=CCC12

Molecular Weight¹

248.40

• 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 : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	16.14	kJ/mol	Joback Calculated Property
logPoct/wat	4.922		Crippen Calculated Property
McVol	219.380	ml/mol	McGowan Calculated Property
I	[2302.00; 2302.00]
I	2302.00		NIST
I	2302.00		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	[274.96; 868.01]	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			-3.01890e+02
Coefficient B			2.78728e+00
Coefficient C			-2.78998e-03
Coefficient D			1.17260e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	274.96	J/mol×K	273.00	Calculated Property
Cp,gas	386.92	J/mol×K	353.78	Calculated Property
Cp,gas	478.71	J/mol×K	434.56	Calculated Property
Cp,gas	554.04	J/mol×K	515.33	Calculated Property
Cp,gas	616.61	J/mol×K	596.11	Calculated Property
Cp,gas	670.15	J/mol×K	676.89	Calculated Property
Cp,gas	718.34	J/mol×K	757.67	Calculated Property
Cp,gas	764.91	J/mol×K	838.44	Calculated Property
Cp,gas	813.57	J/mol×K	919.22	Calculated Property
Cp,gas	868.01	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 8 «alpha»,13-epoxy-14,15,16-trinorlabd-12-ene.

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.