Chemical Properties of Sempervirol (CAS 1857-11-0)

InChI

InChI=1S/C20H30O/c1-13(2)15-12-16-14(11-17(15)21)7-8-18-19(3,4)9-6-10-20(16,18)5/h11-13,18,21H,6-10H2,1-5H3/t18?,20-/m1/s1

InChI Key

RSIJAQZNHHXEJZ-ROPPNANJSA-N

Formula

C20H30O

SMILES

CC(C)c1cc2c(cc1O)CCC1C(C)(C)CCCC21C

Molecular Weight¹

286.45

CAS

1857-11-0

• 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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.62	kJ/mol	Joback Calculated Property
logPoct/wat	5.546		Crippen Calculated Property
McVol	253.050	ml/mol	McGowan Calculated Property
Inp	[2283.00; 2285.00]
Inp	2283.00		NIST
Inp	2283.00		NIST
Inp	2285.00		NIST
Inp	2283.00		NIST
Tfus	416.54	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, 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	[331.92; 933.85]	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			-2.35970e+02
Coefficient B			2.70640e+00
Coefficient C			-2.57828e-03
Coefficient D			1.04170e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	331.92	J/mol×K	273.00	Calculated Property
Cp,gas	444.92	J/mol×K	353.78	Calculated Property
Cp,gas	538.72	J/mol×K	434.56	Calculated Property
Cp,gas	616.58	J/mol×K	515.33	Calculated Property
Cp,gas	681.82	J/mol×K	596.11	Calculated Property
Cp,gas	737.72	J/mol×K	676.89	Calculated Property
Cp,gas	787.58	J/mol×K	757.67	Calculated Property
Cp,gas	834.69	J/mol×K	838.44	Calculated Property
Cp,gas	882.35	J/mol×K	919.22	Calculated Property
Cp,gas	933.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sempervirol.

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.
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