Chemical Properties of Acetyl betulinaldehyde (CAS 27570-21-4)

InChI

InChI=1S/C32H50O3/c1-20(2)22-11-16-32(19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(35-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h19,22-27H,1,9-18H2,2-8H3

InChI Key

VATQYYFSJMNJAL-UHFFFAOYSA-N

Formula

C32H50O3

SMILES

C=C(C)C1CCC2(C=O)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12

Molecular Weight¹

482.74

CAS

27570-21-4

• 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	0.6460		Relay (1.0) Calculated Property
ΔfG°	121.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-732.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.13	kJ/mol	Joback Calculated Property
ΔvapH°	140.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
log10WS	-6.88		Relay (1.0) Calculated Property
logPoct/wat	7.775		Crippen Calculated Property
McVol	412.150	ml/mol	McGowan Calculated Property
Pc	920.50	kPa	Joback Calculated Property
Inp	[3744.10; 3744.10]
Inp	3744.10		NIST
Inp	3744.10		NIST
Tboil	738.81	K	Relay (1.0) Calculated Property
Tc	1050.64	K	Relay (1.0) Calculated Property
Tfus	440.26	K	Relay (1.0) Calculated Property
Vc	1.473	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1743.80; 2258.83]	J/mol×K	[1085.57; 1337.99]
Cp,gas	1743.80	J/mol×K	1085.57	Joback Calculated Property
Cp,gas	1810.13	J/mol×K	1127.64	Joback Calculated Property
Cp,gas	1883.10	J/mol×K	1169.71	Joback Calculated Property
Cp,gas	1963.57	J/mol×K	1211.78	Joback Calculated Property
Cp,gas	2052.44	J/mol×K	1253.85	Joback Calculated Property
Cp,gas	2150.56	J/mol×K	1295.92	Joback Calculated Property
Cp,gas	2258.83	J/mol×K	1337.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to Acetyl betulinaldehyde.

Sources

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

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