Chemical Properties of 17«beta»(H),21«beta»(H)-Bishomohopanoic acid methyl ester

InChI

InChI=1S/C33H56O2/c1-22(10-13-28(34)35-8)23-14-19-30(4)24(23)15-20-32(6)26(30)11-12-27-31(5)18-9-17-29(2,3)25(31)16-21-33(27,32)7/h22-27H,9-21H2,1-8H3/t22?,23-,24+,25?,26?,27?,30+,31+,32-,33-/m0/s1

InChI Key

ORWUNXLWVUEFHW-PEBGAOOJSA-N

Formula

C33H56O2

SMILES

COC(=O)CCC(C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC21C

Molecular Weight¹

484.80

• 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	0.6827		Relay (1.0) Calculated Property
ΔfG°	155.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-767.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.43	kJ/mol	Joback Calculated Property
ΔvapH°	145.12	kJ/mol	Relay (1.0) Calculated Property
IE	8.69	eV	Relay (1.0) Calculated Property
log10WS	-7.86		Relay (1.0) Calculated Property
logPoct/wat	9.067		Crippen Calculated Property
McVol	428.970	ml/mol	McGowan Calculated Property
Pc	829.55	kPa	Joback Calculated Property
Inp	[3842.00; 3842.00]
Inp	3842.00		NIST
Inp	3842.00		NIST
Tboil	719.52	K	Relay (1.0) Calculated Property
Tc	1031.12	K	Relay (1.0) Calculated Property
Tfus	432.06	K	Relay (1.0) Calculated Property
Vc	1.566	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1803.86; 2294.48]	J/mol×K	[1067.46; 1314.47]
Cp,gas	1803.86	J/mol×K	1067.46	Joback Calculated Property
Cp,gas	1868.10	J/mol×K	1108.63	Joback Calculated Property
Cp,gas	1938.24	J/mol×K	1149.80	Joback Calculated Property
Cp,gas	2015.12	J/mol×K	1190.96	Joback Calculated Property
Cp,gas	2099.56	J/mol×K	1232.13	Joback Calculated Property
Cp,gas	2192.41	J/mol×K	1273.30	Joback Calculated Property
Cp,gas	2294.48	J/mol×K	1314.47	Joback Calculated Property

Similar Compounds

Find more compounds similar to 17«beta»(H),21«beta»(H)-Bishomohopanoic acid methyl ester.

Sources

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

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