Chemical Properties of GA1 1,10-ene diacid, MeTMS

InChI

InChI=1S/C21H28O4/c1-12-10-21-11-13(12)7-8-15(21)14-6-5-9-20(2,19(23)25-4)16(14)17(21)18(22)24-3/h6,13,15-17H,1,5,7-11H2,2-4H3/t13?,15-,16+,17+,20+,21-/m1/s1

InChI Key

WXEWPXFNVFSVOA-LDNWYAMUSA-N

Formula

C21H28O4

SMILES

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

Molecular Weight¹

344.44

• 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	0.5281		Relay (1.0) Calculated Property
ΔfG°	-88.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-646.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.18	kJ/mol	Joback Calculated Property
ΔvapH°	107.34	kJ/mol	Relay (1.0) Calculated Property
IE	8.55	eV	Relay (1.0) Calculated Property
log10WS	-4.23		Relay (1.0) Calculated Property
logPoct/wat	3.667		Crippen Calculated Property
McVol	269.590	ml/mol	McGowan Calculated Property
Pc	1621.98	kPa	Joback Calculated Property
Inp	[2576.00; 2578.00]
Inp	2576.00		NIST
Inp	2578.00		NIST
Tboil	625.75	K	Relay (1.0) Calculated Property
Tc	913.55	K	Relay (1.0) Calculated Property
Tfus	380.38	K	Relay (1.0) Calculated Property
Vc	0.946	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[921.33; 1071.26]	J/mol×K	[866.67; 1097.77]
Cp,gas	921.33	J/mol×K	866.67	Joback Calculated Property
Cp,gas	944.66	J/mol×K	905.19	Joback Calculated Property
Cp,gas	968.23	J/mol×K	943.70	Joback Calculated Property
Cp,gas	992.37	J/mol×K	982.22	Joback Calculated Property
Cp,gas	1017.38	J/mol×K	1020.74	Joback Calculated Property
Cp,gas	1043.57	J/mol×K	1059.25	Joback Calculated Property
Cp,gas	1071.26	J/mol×K	1097.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to GA1 1,10-ene diacid, MeTMS.

Sources

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

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