Chemical Properties of Docosyl, isovalerate (CAS 202659-53-8)

InChI

InChI=1S/C27H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-27(28)25-26(2)3/h26H,4-25H2,1-3H3

InChI Key

OFRPMAQLXIEORX-UHFFFAOYSA-N

Formula

C27H54O2

SMILES

CCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C

Molecular Weight¹

410.72

CAS

202659-53-8

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	1.1875		Relay (1.0) Calculated Property
ΔfH°gas	-923.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.53	kJ/mol	Joback Calculated Property
ΔvapH°	124.94	kJ/mol	Relay (1.0) Calculated Property
IE	9.94	eV	Relay (1.0) Calculated Property
log10WS	-8.94		Relay (1.0) Calculated Property
logPoct/wat	9.398		Crippen Calculated Property
McVol	398.730	ml/mol	McGowan Calculated Property
Pc	693.62	kPa	Joback Calculated Property
Inp	[2841.40; 2841.40]
Inp	2841.40		NIST
Inp	2841.40		NIST
Tboil	620.07	K	Relay (1.0) Calculated Property
Tc	822.85	K	Relay (1.0) Calculated Property
Tfus	302.64	K	Relay (1.0) Calculated Property
Vc	1.560	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[594.28; 1420.93]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.07200e+00
Coefficient B			2.51996e+00
Coefficient C			-1.35360e-03
Coefficient D			2.52500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	594.28	J/mol×K	273.00	Calculated Property
Cp,gas	735.34	J/mol×K	353.78	Calculated Property
Cp,gas	862.24	J/mol×K	434.56	Calculated Property
Cp,gas	975.77	J/mol×K	515.33	Calculated Property
Cp,gas	1076.73	J/mol×K	596.11	Calculated Property
Cp,gas	1165.92	J/mol×K	676.89	Calculated Property
Cp,gas	1244.14	J/mol×K	757.67	Calculated Property
Cp,gas	1312.18	J/mol×K	838.44	Calculated Property
Cp,gas	1370.84	J/mol×K	919.22	Calculated Property
Cp,gas	1420.93	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012145; 0.0000398]	Pa×s	[421.38; 751.47]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.44981e+01
Coefficient B			3.28030e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			421.38
Temperature range, max.			751.47
η	0.0012145	Pa×s	421.38	Calculated Property
η	0.0006512	Pa×s	458.06	Calculated Property
η	0.0003829	Pa×s	494.73	Calculated Property
η	0.0002423	Pa×s	531.41	Calculated Property
η	0.0001627	Pa×s	568.09	Calculated Property
η	0.0001146	Pa×s	604.76	Calculated Property
η	0.0000840	Pa×s	641.44	Calculated Property
η	0.0000637	Pa×s	678.12	Calculated Property
η	0.0000497	Pa×s	714.79	Calculated Property
η	0.0000398	Pa×s	751.47	Calculated Property

Similar Compounds

Find more compounds similar to Docosyl, isovalerate.

Sources

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

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