Chemical Properties of 9,12,15-Octadecatrienoic acid (CAS 1955-33-5)

InChI

InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+

InChI Key

DTOSIQBPPRVQHS-IUQGRGSQSA-N

Formula

C18H30O2

SMILES

CCC=CCC=CCC=CCCCCCCCC(=O)O

Molecular Weight¹

278.43

CAS

1955-33-5

Other Names

• Octadeca-9,12,15-trienoic acid

• 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).
• 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.
• I_p : 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°	-2.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-572.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.12	kJ/mol	Joback Calculated Property
ΔvapH°	125.10	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
log10WS	-5.07		Relay (1.0) Calculated Property
logPoct/wat	5.661		Crippen Calculated Property
McVol	259.020	ml/mol	McGowan Calculated Property
Pc	1370.73	kPa	Joback Calculated Property
Inp	[2117.00; 2125.00]
Inp	2117.00		NIST
Inp	2125.00		NIST
Inp	2117.00		NIST
Ip	3554.00		NIST
Tboil	605.53	K	Relay (1.0) Calculated Property
Tc	806.90	K	Relay (1.0) Calculated Property
Tfus	315.47	K	Relay (1.0) Calculated Property
Vc	0.903	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Acentric Factor 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	[358.94; 867.00]	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			-5.14200e+01
Coefficient B			1.82462e+00
Coefficient C			-1.27940e-03
Coefficient D			3.73200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	358.94	J/mol×K	273.00	Calculated Property
Cp,gas	450.49	J/mol×K	353.78	Calculated Property
Cp,gas	530.50	J/mol×K	434.56	Calculated Property
Cp,gas	600.17	J/mol×K	515.33	Calculated Property
Cp,gas	660.68	J/mol×K	596.11	Calculated Property
Cp,gas	713.19	J/mol×K	676.89	Calculated Property
Cp,gas	758.90	J/mol×K	757.67	Calculated Property
Cp,gas	798.99	J/mol×K	838.44	Calculated Property
Cp,gas	834.63	J/mol×K	919.22	Calculated Property
Cp,gas	867.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007925; 0.0000925]	Pa×s	[437.98; 671.82]	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			-1.33118e+01
Coefficient B			2.70298e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			437.98
Temperature range, max.			671.82
η	0.0007925	Pa×s	437.98	Calculated Property
η	0.0005609	Pa×s	463.96	Calculated Property
η	0.0004118	Pa×s	489.94	Calculated Property
η	0.0003119	Pa×s	515.93	Calculated Property
η	0.0002426	Pa×s	541.91	Calculated Property
η	0.0001931	Pa×s	567.89	Calculated Property
η	0.0001568	Pa×s	593.87	Calculated Property
η	0.0001296	Pa×s	619.86	Calculated Property
η	0.0001087	Pa×s	645.84	Calculated Property
η	0.0000925	Pa×s	671.82	Calculated Property

Similar Compounds

Find more compounds similar to 9,12,15-Octadecatrienoic acid.

Sources

• Cheméo Relay (1.0)
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.