Chemical Properties of 7-Tirucallenol acetate

InChI

InChI=1S/C32H54O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h13,21-22,24-25,27-28H,10-12,14-20H2,1-9H3/t22-,24+,25?,27+,28?,30?,31+,32-/m0/s1

InChI Key

KKIPVJGDVKRFSF-JNYOTSAWSA-N

Formula

C32H54O2

SMILES

CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4(C)C3=CCC2C1(C)C

Molecular Weight¹

470.77

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	129.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-672.86	kJ/mol	Joback Calculated Property
ΔfusH°	36.34	kJ/mol	Joback Calculated Property
ΔvapH°	90.83	kJ/mol	Joback Calculated Property
log10WS	-9.45		Crippen Calculated Property
logPoct/wat	8.986		Crippen Calculated Property
McVol	421.440	ml/mol	McGowan Calculated Property
Pc	809.83	kPa	Joback Calculated Property
Inp	[3358.00; 3358.00]
Inp	3358.00		NIST
Inp	3358.00		NIST
Tboil	1041.70	K	Joback Calculated Property
Tc	1279.77	K	Joback Calculated Property
Tfus	638.64	K	Joback Calculated Property
Vc	1.601	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1677.94; 2046.59]	J/mol×K	[1041.70; 1279.77]
Cp,gas	1677.94	J/mol×K	1041.70	Joback Calculated Property
Cp,gas	1728.28	J/mol×K	1081.38	Joback Calculated Property
Cp,gas	1782.26	J/mol×K	1121.06	Joback Calculated Property
Cp,gas	1840.47	J/mol×K	1160.73	Joback Calculated Property
Cp,gas	1903.53	J/mol×K	1200.41	Joback Calculated Property
Cp,gas	1972.04	J/mol×K	1240.09	Joback Calculated Property
Cp,gas	2046.59	J/mol×K	1279.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to 7-Tirucallenol acetate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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