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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	64.23	kJ/mol	Joback Calculated Property
logPoct/wat	3.132		Crippen Calculated Property
McVol	332.110	ml/mol	McGowan Calculated Property
Inp	[2648.40; 2648.40]
Inp	2648.40		NIST
Inp	2648.40		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1187.56; 1297.64]	J/mol×K	[977.32; 1199.38]
Cp,gas	1187.56	J/mol×K	977.32	Joback Calculated Property
Cp,gas	1206.83	J/mol×K	1014.33	Joback Calculated Property
Cp,gas	1225.51	J/mol×K	1051.34	Joback Calculated Property
Cp,gas	1243.78	J/mol×K	1088.35	Joback Calculated Property
Cp,gas	1261.78	J/mol×K	1125.36	Joback Calculated Property
Cp,gas	1279.67	J/mol×K	1162.37	Joback Calculated Property
Cp,gas	1297.64	J/mol×K	1199.38	Joback Calculated Property

Similar Compounds

Find more compounds similar to Homodihydroisovaltrate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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