Chemical Properties of Gibbane-1,10-dicarboxylic acid, 4a-(hydroxymethyl)-1-methyl-8-methylene-, 1,4a-lactone, 10-methyl ester, (1«alpha»,4a«alpha»,4b«beta»,10«beta»)- (CAS 13744-19-9)

InChI

InChI=1S/C21H28O4/c1-12-9-21-10-13(12)5-6-14(21)20-8-4-7-19(2,18(23)25-11-20)16(20)15(21)17(22)24-3/h13-16H,1,4-11H2,2-3H3

InChI Key

SDNANUVFTHNCBP-UHFFFAOYSA-N

Formula

C21H28O4

SMILES

C=C1CC23CC1CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)OC

Molecular Weight¹

344.44

CAS

13744-19-9

Other Names

• 4a«alpha»,4b«beta»-Gibbane-1«alpha»,10«beta»-dicarboxylic acid, 4a-(hydroxymethyl)-1-methyl-8-methylene-, 1,4a-lactone, methyl ester
• Gibberellin A15, methyl ester
• GA15, Me
• GA15 methyl ester

• 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°	-28.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-556.47	kJ/mol	Joback Calculated Property
ΔfusH°	26.89	kJ/mol	Joback Calculated Property
ΔvapH°	76.42	kJ/mol	Joback Calculated Property
log10WS	-3.97		Crippen Calculated Property
logPoct/wat	3.501		Crippen Calculated Property
McVol	263.030	ml/mol	McGowan Calculated Property
Pc	1812.32	kPa	Joback Calculated Property
Inp	[2593.00; 2664.00]
Inp	2650.00		NIST
Inp	2650.00		NIST
Inp	2650.00		NIST
Inp	2653.00		NIST
Inp	2659.00		NIST
Inp	2664.00		NIST
Inp	2608.00		NIST
Inp	2608.00		NIST
Inp	2605.00		NIST
Inp	2622.00		NIST
Inp	2624.00		NIST
Inp	2628.00		NIST
Inp	2601.00		NIST
Inp	2601.00		NIST
Inp	2593.00		NIST
Inp	2595.00		NIST
Inp	2626.00		NIST
Inp	2602.00		NIST
Inp	2653.00		NIST
Inp	2652.00		NIST
Inp	2650.00		NIST
Inp	2664.00		NIST
Inp	2626.00		NIST
Tboil	887.99	K	Joback Calculated Property
Tc	1139.83	K	Joback Calculated Property
Tfus	649.42	K	Joback Calculated Property
Vc	1.000	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[954.19; 1165.40]	J/mol×K	[887.99; 1139.83]
Cp,gas	954.19	J/mol×K	887.99	Joback Calculated Property
Cp,gas	983.54	J/mol×K	929.96	Joback Calculated Property
Cp,gas	1014.48	J/mol×K	971.94	Joback Calculated Property
Cp,gas	1047.57	J/mol×K	1013.91	Joback Calculated Property
Cp,gas	1083.38	J/mol×K	1055.88	Joback Calculated Property
Cp,gas	1122.47	J/mol×K	1097.86	Joback Calculated Property
Cp,gas	1165.40	J/mol×K	1139.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to Gibbane-1,10-dicarboxylic acid, 4a-(hydroxymethyl)-1-methyl-8-methylene-, 1,4a-lactone, 10-methyl ester, (1«alpha»,4a«alpha»,4b«beta»,10«beta»)-.

Sources

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

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