Chemical Properties of Phytyl stearate (CAS 62172-54-7)

InChI

InChI=1S/C38H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h32,34-36H,7-31,33H2,1-6H3/b37-32+

InChI Key

GPIMVSWDTKPEPH-BQNXFWFHSA-N

Formula

C38H74O2

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C

Molecular Weight¹

562.99

CAS

62172-54-7

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1133.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	86.87	kJ/mol	Joback Calculated Property
ΔvapH°	157.61	kJ/mol	Relay (1.0) Calculated Property
log10WS	-11.60		Relay (1.0) Calculated Property
logPoct/wat	13.177		Crippen Calculated Property
McVol	549.420	ml/mol	McGowan Calculated Property
Pc	437.67	kPa	Joback Calculated Property
Inp	[3751.60; 3751.60]
Inp	3751.60		NIST
Inp	3751.60		NIST
Tboil	714.09	K	Relay (1.0) Calculated Property
Tc	896.26	K	Relay (1.0) Calculated Property
Tfus	270.09	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[2051.25; 2213.78]	J/mol×K	[1129.98; 1466.73]
Cp,gas	2051.25	J/mol×K	1129.98	Joback Calculated Property
Cp,gas	2084.82	J/mol×K	1186.10	Joback Calculated Property
Cp,gas	2115.20	J/mol×K	1242.23	Joback Calculated Property
Cp,gas	2142.82	J/mol×K	1298.35	Joback Calculated Property
Cp,gas	2168.15	J/mol×K	1354.48	Joback Calculated Property
Cp,gas	2191.66	J/mol×K	1410.60	Joback Calculated Property
Cp,gas	2213.78	J/mol×K	1466.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phytyl stearate.

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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