Chemical Properties of 4a«alpha»,4b«beta»-Gibbane-1«alpha»,10«beta»-dicarboxylic acid, 2«beta»-hydroxy-1,4a-dimethyl-8-methylene-, dimethyl ester (CAS 4968-37-0)

InChI

InChI=1S/C22H32O5/c1-12-10-22-11-13(12)6-7-14(22)20(2)9-8-15(23)21(3,19(25)27-5)17(20)16(22)18(24)26-4/h13-17,23H,1,6-11H2,2-5H3

InChI Key

DPQAHZLQZRYRNU-UHFFFAOYSA-N

Formula

C22H32O5

SMILES

C=C1CC23CC1CCC2C1(C)CCC(O)C(C)(C(=O)OC)C1C3C(=O)OC

Molecular Weight¹

376.49

CAS

4968-37-0

Other Names

• 2«beta»-OH GA12 methyl ester

• 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	0.6579		Relay (1.0) Calculated Property
ΔfG°	-257.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-891.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.87	kJ/mol	Joback Calculated Property
ΔvapH°	131.41	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-3.57		Relay (1.0) Calculated Property
logPoct/wat	3.108		Crippen Calculated Property
McVol	293.850	ml/mol	McGowan Calculated Property
Pc	1563.52	kPa	Joback Calculated Property
Inp	[2541.00; 2541.00]
Inp	2541.00		NIST
Inp	2541.00		NIST
Tboil	657.60	K	Relay (1.0) Calculated Property
Tc	952.66	K	Relay (1.0) Calculated Property
Tfus	405.96	K	Relay (1.0) Calculated Property
Vc	1.042	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1104.06; 1320.05]	J/mol×K	[968.49; 1195.84]
Cp,gas	1104.06	J/mol×K	968.49	Joback Calculated Property
Cp,gas	1134.24	J/mol×K	1006.38	Joback Calculated Property
Cp,gas	1166.22	J/mol×K	1044.27	Joback Calculated Property
Cp,gas	1200.41	J/mol×K	1082.16	Joback Calculated Property
Cp,gas	1237.18	J/mol×K	1120.06	Joback Calculated Property
Cp,gas	1276.93	J/mol×K	1157.95	Joback Calculated Property
Cp,gas	1320.05	J/mol×K	1195.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4a«alpha»,4b«beta»-Gibbane-1«alpha»,10«beta»-dicarboxylic acid, 2«beta»-hydroxy-1,4a-dimethyl-8-methylene-, dimethyl ester.

Sources

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

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