Chemical Properties of Solasodiene (CAS 3669-17-8)

InChI

InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3

InChI Key

OYNIUJOJEWHJPN-UHFFFAOYSA-N

Formula

C27H41NO

SMILES

CC1CCC2(NC1)OC1CC3C4CC=C5C=CCCC5(C)C4CCC3(C)C1C2C

Molecular Weight¹

395.62

CAS

3669-17-8

Other Names

• 3,5-Solasodiene
• 3,5-Solasodien, 3-dehydroxy-
• Solasodiene, 3-dehydroxy-
• 3,5-Solasodine, 3-dehydroxy-

• 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°	44.81	kJ/mol	Joback Calculated Property
log10WS	-6.46		Relay (1.0) Calculated Property
logPoct/wat	6.092		Crippen Calculated Property
McVol	333.380	ml/mol	McGowan Calculated Property
Inp	[3151.00; 3151.00]
Inp	3151.00		NIST
Inp	3151.00		NIST
Tfus	467.95	K	Relay (1.0) Calculated Property

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	[424.70; 1336.89]	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			-4.21070e+02
Coefficient B			3.98888e+00
Coefficient C			-3.65062e-03
Coefficient D			1.41970e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	424.70	J/mol×K	273.00	Calculated Property
Cp,gas	596.06	J/mol×K	353.78	Calculated Property
Cp,gas	739.44	J/mol×K	434.56	Calculated Property
Cp,gas	859.34	J/mol×K	515.33	Calculated Property
Cp,gas	960.23	J/mol×K	596.11	Calculated Property
Cp,gas	1046.62	J/mol×K	676.89	Calculated Property
Cp,gas	1122.99	J/mol×K	757.67	Calculated Property
Cp,gas	1193.83	J/mol×K	838.44	Calculated Property
Cp,gas	1263.64	J/mol×K	919.22	Calculated Property
Cp,gas	1336.89	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Solasodiene.

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.