Chemical Properties of didrovaltrate (CAS 18296-45-2)

InChI

InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3

InChI Key

PHHROXLDZHUIGO-UHFFFAOYSA-N

Formula

C22H32O8

SMILES

CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C12CO2

Molecular Weight¹

424.48

CAS

18296-45-2

Other Names

• Dihydroisovaltrate

• 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	0.8460		Relay (... Calculated Property
ΔfG°	-587.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-1467.28	kJ/mol	Relay (... Calculated Property
ΔfusH°	56.89	kJ/mol	Joback Calculated Property
ΔvapH°	115.60	kJ/mol	Relay (... Calculated Property
IE	8.56	eV	Relay (... Calculated Property
log10WS	-3.43		Relay (... Calculated Property
logPoct/wat	2.742		Crippen Calculated Property
McVol	318.020	ml/mol	McGowan Calculated Property
Pc	1318.48	kPa	Joback Calculated Property
Inp	[2545.70; 2545.70]
Inp	2545.70		NIST
Inp	2545.70		NIST
Tboil	619.06	K	Relay (... Calculated Property
Tc	891.36	K	Relay (... Calculated Property
Tfus	345.27	K	Relay (... Calculated Property
Vc	1.177	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1150.61; 1270.59]	J/mol×K	[1008.45; 1237.43]
Cp,gas	1150.61	J/mol×K	1008.45	Joback Calculated Property
Cp,gas	1170.80	J/mol×K	1046.61	Joback Calculated Property
Cp,gas	1190.70	J/mol×K	1084.78	Joback Calculated Property
Cp,gas	1210.45	J/mol×K	1122.94	Joback Calculated Property
Cp,gas	1230.24	J/mol×K	1161.10	Joback Calculated Property
Cp,gas	1250.23	J/mol×K	1199.26	Joback Calculated Property
Cp,gas	1270.59	J/mol×K	1237.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to didrovaltrate.

Sources

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

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