Chemical Properties of Dimethylmalonic acid, hexyl 1-phenyl-2-(cyclohex-2-enyl)ethyl ester

InChI

InChI=1S/C25H36O4/c1-4-5-6-13-18-28-23(26)25(2,3)24(27)29-22(21-16-11-8-12-17-21)19-20-14-9-7-10-15-20/h8-9,11-12,14,16-17,20,22H,4-7,10,13,15,18-19H2,1-3H3

InChI Key

NBSIYRZZJFENLN-UHFFFAOYSA-N

Formula

C25H36O4

SMILES

CCCCCCOC(=O)C(C)(C)C(=O)OC(CC1C=CCCC1)c1ccccc1

Molecular Weight¹

400.55

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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°	-141.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-714.33	kJ/mol	Joback Calculated Property
ΔfusH°	42.24	kJ/mol	Joback Calculated Property
ΔvapH°	90.87	kJ/mol	Joback Calculated Property
log10WS	-6.84		Crippen Calculated Property
logPoct/wat	6.167		Crippen Calculated Property
McVol	339.070	ml/mol	McGowan Calculated Property
Pc	1167.22	kPa	Joback Calculated Property
Inp	[2586.00; 2586.00]
Inp	2586.00		NIST
Inp	2586.00		NIST
Tboil	965.70	K	Joback Calculated Property
Tc	1191.67	K	Joback Calculated Property
Tfus	537.81	K	Joback Calculated Property
Vc	1.278	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1146.31; 1223.98]	J/mol×K	[965.70; 1191.67]
Cp,gas	1146.31	J/mol×K	965.70	Joback Calculated Property
Cp,gas	1162.80	J/mol×K	1003.36	Joback Calculated Property
Cp,gas	1177.76	J/mol×K	1041.02	Joback Calculated Property
Cp,gas	1191.27	J/mol×K	1078.69	Joback Calculated Property
Cp,gas	1203.42	J/mol×K	1116.35	Joback Calculated Property
Cp,gas	1214.29	J/mol×K	1154.01	Joback Calculated Property
Cp,gas	1223.98	J/mol×K	1191.67	Joback Calculated Property
η	[0.0000202; 0.0004409]	Pa×s	[537.81; 965.70]
η	0.0004409	Pa×s	537.81	Joback Calculated Property
η	0.0001953	Pa×s	609.12	Joback Calculated Property
η	0.0001026	Pa×s	680.44	Joback Calculated Property
η	0.0000609	Pa×s	751.75	Joback Calculated Property
η	0.0000396	Pa×s	823.07	Joback Calculated Property
η	0.0000275	Pa×s	894.38	Joback Calculated Property
η	0.0000202	Pa×s	965.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, hexyl 1-phenyl-2-(cyclohex-2-enyl)ethyl ester.

Sources

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

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