Chemical Properties of Urs-12-en-28-al, 3-(acetyloxy)-, (3«beta»)- (CAS 86996-88-5)

InChI

InChI=1S/C32H50O3/c1-20-11-16-32(19-33)18-17-30(7)23(27(32)21(20)2)9-10-25-29(6)14-13-26(35-22(3)34)28(4,5)24(29)12-15-31(25,30)8/h9,19-21,24-27H,10-18H2,1-8H3

InChI Key

RVSZZPCRCJYAEU-UHFFFAOYSA-N

Formula

C32H50O3

SMILES

CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C=O)CCC23C)C1(C)C

Molecular Weight¹

482.74

CAS

86996-88-5

Other Names

• 3«beta»-Acetoxyurs-12-en-28-al

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.6252		Relay (1.0) Calculated Property
ΔfG°	50.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-766.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.46	kJ/mol	Joback Calculated Property
ΔvapH°	138.99	kJ/mol	Relay (1.0) Calculated Property
IE	7.90	eV	Relay (1.0) Calculated Property
log10WS	-6.91		Relay (1.0) Calculated Property
logPoct/wat	7.775		Crippen Calculated Property
McVol	412.150	ml/mol	McGowan Calculated Property
Pc	919.95	kPa	Joback Calculated Property
Inp	[3727.00; 3727.00]
Inp	3727.00		NIST
Inp	3727.00		NIST
Tboil	726.88	K	Relay (1.0) Calculated Property
Tc	1043.63	K	Relay (1.0) Calculated Property
Tfus	447.81	K	Relay (1.0) Calculated Property
Vc	1.475	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1756.33; 2278.43]	J/mol×K	[1097.42; 1351.73]
Cp,gas	1756.33	J/mol×K	1097.42	Joback Calculated Property
Cp,gas	1823.77	J/mol×K	1139.80	Joback Calculated Property
Cp,gas	1897.89	J/mol×K	1182.19	Joback Calculated Property
Cp,gas	1979.56	J/mol×K	1224.57	Joback Calculated Property
Cp,gas	2069.62	J/mol×K	1266.96	Joback Calculated Property
Cp,gas	2168.96	J/mol×K	1309.34	Joback Calculated Property
Cp,gas	2278.43	J/mol×K	1351.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to Urs-12-en-28-al, 3-(acetyloxy)-, (3«beta»)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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