Chemical Properties of Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3«beta»,23«beta»)- (CAS 469-59-0)

InChI

InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14?,16?,18-,19?,20?,21?,23?,24?,26?,27?/m1/s1

InChI Key

CLEXYFLHGFJONT-LTAQWEIUSA-N

Formula

C27H39NO3

SMILES

CC1=C2C(=O)C3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C

Molecular Weight¹

425.60

CAS

469-59-0

Other Names

• Iervin
• Jervine
• Spiro(9H-benzo(a)fluorene-9,2'(3'H)-furo(3,2-b)-pyridin)-11(1H)-one,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-
• 17,23«beta»-Epoxy-3«beta»-hydroxyveratraman-11-one

• 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°	53.93	kJ/mol	Joback Calculated Property
logPoct/wat	4.181		Crippen Calculated Property
McVol	340.820	ml/mol	McGowan Calculated Property
Inp	[3559.00; 3559.00]
Inp	3559.00		NIST
Inp	3559.00		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	[452.60; 1341.28]	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			-3.00760e+02
Coefficient B			3.44368e+00
Coefficient C			-2.77034e-03
Coefficient D			9.68700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	452.60	J/mol×K	273.00	Calculated Property
Cp,gas	613.70	J/mol×K	353.78	Calculated Property
Cp,gas	752.06	J/mol×K	434.56	Calculated Property
Cp,gas	870.74	J/mol×K	515.33	Calculated Property
Cp,gas	972.82	J/mol×K	596.11	Calculated Property
Cp,gas	1061.35	J/mol×K	676.89	Calculated Property
Cp,gas	1139.39	J/mol×K	757.67	Calculated Property
Cp,gas	1210.02	J/mol×K	838.44	Calculated Property
Cp,gas	1276.30	J/mol×K	919.22	Calculated Property
Cp,gas	1341.28	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3«beta»,23«beta»)-.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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