Chemical Properties of Homodihydroisovaltrate (CAS 18361-41-6)

InChI

InChI=1S/C23H34O8/c1-6-14(4)8-20(26)31-22-21-17(9-18(30-15(5)24)23(21)12-29-23)16(11-28-22)10-27-19(25)7-13(2)3/h11,13-14,17-18,21-22H,6-10,12H2,1-5H3

InChI Key

NQYKVDKWBKOHRD-UHFFFAOYSA-N

Formula

C23H34O8

SMILES

CCC(C)CC(=O)OC1OC=C(COC(=O)CC(C)C)C2CC(OC(C)=O)C3(CO3)C12

Molecular Weight¹

438.51

CAS

18361-41-6

• 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	0.8685		Relay (1.0) Calculated Property
ΔfG°	-578.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-1501.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.48	kJ/mol	Joback Calculated Property
ΔvapH°	116.99	kJ/mol	Relay (1.0) Calculated Property
IE	8.54	eV	Relay (1.0) Calculated Property
log10WS	-3.70		Relay (1.0) Calculated Property
logPoct/wat	3.132		Crippen Calculated Property
McVol	332.110	ml/mol	McGowan Calculated Property
Pc	1231.15	kPa	Joback Calculated Property
Inp	[2648.40; 2648.40]
Inp	2648.40		NIST
Inp	2648.40		NIST
Tboil	631.89	K	Relay (1.0) Calculated Property
Tc	896.87	K	Relay (1.0) Calculated Property
Tfus	336.69	K	Relay (1.0) Calculated Property
Vc	1.222	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1215.02; 1341.09]	J/mol×K	[1031.33; 1263.54]
Cp,gas	1215.02	J/mol×K	1031.33	Joback Calculated Property
Cp,gas	1236.07	J/mol×K	1070.03	Joback Calculated Property
Cp,gas	1256.87	J/mol×K	1108.73	Joback Calculated Property
Cp,gas	1277.59	J/mol×K	1147.43	Joback Calculated Property
Cp,gas	1298.42	J/mol×K	1186.13	Joback Calculated Property
Cp,gas	1319.52	J/mol×K	1224.83	Joback Calculated Property
Cp,gas	1341.09	J/mol×K	1263.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to Homodihydroisovaltrate.

Sources

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

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