Chemical Properties of Octadecanoic acid, propyl ester (CAS 3634-92-2)

InChI

InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h3-20H2,1-2H3

InChI Key

BTAXGNQLYFDKEF-UHFFFAOYSA-N

Formula

C21H42O2

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCC

Molecular Weight¹

326.56

CAS

3634-92-2

Other Names

• Propyl octadecanoate
• Propyl stearate
• Stearic acid, propyl ester

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor 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	1.0081		Relay (1.0) Calculated Property
ΔfH°gas	-795.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.51	kJ/mol	Joback Calculated Property
ΔvapH°	104.29	kJ/mol	Relay (1.0) Calculated Property
IE	9.76	eV	Relay (1.0) Calculated Property
log10WS	-7.25		Relay (1.0) Calculated Property
logPoct/wat	7.201		Crippen Calculated Property
McVol	314.190	ml/mol	McGowan Calculated Property
Pc	959.10	kPa	Joback Calculated Property
Inp	[2273.00; 2296.00]
Inp	2296.00		NIST
Inp	2294.00		NIST
Inp	2273.00		NIST
Inp	2296.00		NIST
Inp	2273.00		NIST
Inp	2294.00		NIST
Tboil	600.85	K	Relay (1.0) Calculated Property
Tc	783.46	K	Relay (1.0) Calculated Property
Tfus	299.33	K	Relay (1.0) Calculated Property
Vc	1.241	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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[467.31; 1110.85]	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			9.20800e+00
Coefficient B			1.94404e+00
Coefficient C			-1.02400e-03
Coefficient D			1.81600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	467.31	J/mol×K	273.00	Calculated Property
Cp,gas	576.84	J/mol×K	353.78	Calculated Property
Cp,gas	675.53	J/mol×K	434.56	Calculated Property
Cp,gas	763.95	J/mol×K	515.33	Calculated Property
Cp,gas	842.66	J/mol×K	596.11	Calculated Property
Cp,gas	912.25	J/mol×K	676.89	Calculated Property
Cp,gas	973.29	J/mol×K	757.67	Calculated Property
Cp,gas	1026.35	J/mol×K	838.44	Calculated Property
Cp,gas	1072.02	J/mol×K	919.22	Calculated Property
Cp,gas	1110.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021582; 0.0001020]	Pa×s	[368.76; 636.11]	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			-1.33994e+01
Coefficient B			2.67752e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			368.76
Temperature range, max.			636.11
η	0.0021582	Pa×s	368.76	Calculated Property
η	0.0012560	Pa×s	398.47	Calculated Property
η	0.0007880	Pa×s	428.17	Calculated Property
η	0.0005252	Pa×s	457.88	Calculated Property
η	0.0003678	Pa×s	487.58	Calculated Property
η	0.0002683	Pa×s	517.29	Calculated Property
η	0.0002026	Pa×s	547.00	Calculated Property
η	0.0001574	Pa×s	576.70	Calculated Property
η	0.0001254	Pa×s	606.41	Calculated Property
η	0.0001020	Pa×s	636.11	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[533.80; 673.84]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.96437e+01
Coefficient B			-7.73294e+03
Coefficient C			-1.34290e+02
Temperature range, min.			533.80
Temperature range, max.			673.84
Pvap	1.33	kPa	533.80	Calculated Property
Pvap	2.75	kPa	549.36	Calculated Property
Pvap	5.40	kPa	564.92	Calculated Property
Pvap	10.10	kPa	580.48	Calculated Property
Pvap	18.11	kPa	596.04	Calculated Property
Pvap	31.27	kPa	611.60	Calculated Property
Pvap	52.15	kPa	627.16	Calculated Property
Pvap	84.29	kPa	642.72	Calculated Property
Pvap	132.41	kPa	658.28	Calculated Property
Pvap	202.65	kPa	673.84	Calculated Property

Similar Compounds

Find more compounds similar to Octadecanoic acid, propyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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