Chemical Properties of Caryophylladienol I

InChI

InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-14,16H,1-2,5-9H2,3-4H3

InChI Key

CIIYOYPOMGIECX-UHFFFAOYSA-N

Formula

C15H24O

SMILES

C=C1CCC2C(CC2(C)C)C(=C)CCC1O

Molecular Weight¹

220.36

Other Names

• Cariophylladienol I
• Caryophylla-2(12),6(13)-dien-5-«beta»-ol
• Caryophylla-2(12),6(13)-dien-5 «beta»-ol (Caryophylladienol I)
• caryophylla-2(12),6(13)-dien-5«beta»-ol (= caryophylladienol I)

• 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 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	17.99	kJ/mol	Joback Calculated Property
ΔvapH°	92.87	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.696		Crippen Calculated Property
McVol	197.760	ml/mol	McGowan Calculated Property
Inp	[1624.00; 1628.00]
Inp	1628.00		NIST
Inp	1624.00		NIST
Ip	[2267.00; 2331.00]
Ip	2316.00		NIST
Ip	2316.00		NIST
Ip	Outlier 2267.00		NIST
Ip	2316.00		NIST
Ip	2331.00		NIST
Ip	2316.00		NIST
Ip	Outlier 2287.00		NIST
Ip	2316.00		NIST
Ip	2316.00		NIST
Ip	2316.00		NIST
Ip	2316.00		NIST
Ip	2316.00		NIST
Ip	2316.00		NIST
Ip	2316.00		NIST
Ip	2324.00		NIST
Ip	2316.00		NIST
Ip	2316.00		NIST
Ip	2316.00		NIST
Ip	2316.00		NIST
Ip	2316.00		NIST
Ip	2316.00		NIST
Ip	2316.00		NIST
Tboil	577.46	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[258.46; 737.06]	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			-1.25080e+02
Coefficient B			1.72054e+00
Coefficient C			-1.26800e-03
Coefficient D			4.09600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	258.46	J/mol×K	273.00	Calculated Property
Cp,gas	343.04	J/mol×K	353.78	Calculated Property
Cp,gas	416.76	J/mol×K	434.56	Calculated Property
Cp,gas	480.89	J/mol×K	515.33	Calculated Property
Cp,gas	536.74	J/mol×K	596.11	Calculated Property
Cp,gas	585.60	J/mol×K	676.89	Calculated Property
Cp,gas	628.76	J/mol×K	757.67	Calculated Property
Cp,gas	667.53	J/mol×K	838.44	Calculated Property
Cp,gas	703.20	J/mol×K	919.22	Calculated Property
Cp,gas	737.06	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Caryophylladienol I.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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