Chemical Properties of Pentadecanoic acid, butyl ester (CAS 35996-97-5)

InChI

InChI=1S/C19H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-6-4-2/h3-18H2,1-2H3

InChI Key

KRMLKIYWYMUWHP-UHFFFAOYSA-N

Formula

C19H38O2

SMILES

CCCCCCCCCCCCCCC(=O)OCCCC

Molecular Weight¹

298.50

CAS

35996-97-5

Other Names

• Butyl pentadecanoate

• 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.
• I : 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	0.9396		Relay (1.0) Calculated Property
ΔfH°gas	-753.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.33	kJ/mol	Joback Calculated Property
ΔvapH°	95.97	kJ/mol	Relay (1.0) Calculated Property
IE	9.66	eV	Relay (1.0) Calculated Property
log10WS	-6.48		Relay (1.0) Calculated Property
logPoct/wat	6.421		Crippen Calculated Property
McVol	286.010	ml/mol	McGowan Calculated Property
Pc	1084.20	kPa	Joback Calculated Property
Inp	[2068.00; 2080.00]
Inp	2068.00		NIST
Inp	2080.00		NIST
Inp	2068.00		NIST
I	[2330.00; 2330.00]
I	2330.00		NIST
I	2330.00		NIST
Tboil	585.65	K	Relay (1.0) Calculated Property
Tc	768.49	K	Relay (1.0) Calculated Property
Tfus	279.03	K	Relay (1.0) Calculated Property
Vc	1.127	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	[424.88; 1007.67]	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			1.10260e+01
Coefficient B			1.75404e+00
Coefficient C			-9.15200e-04
Coefficient D			1.57800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	424.88	J/mol×K	273.00	Calculated Property
Cp,gas	524.01	J/mol×K	353.78	Calculated Property
Cp,gas	613.38	J/mol×K	434.56	Calculated Property
Cp,gas	693.49	J/mol×K	515.33	Calculated Property
Cp,gas	764.84	J/mol×K	596.11	Calculated Property
Cp,gas	827.93	J/mol×K	676.89	Calculated Property
Cp,gas	883.26	J/mol×K	757.67	Calculated Property
Cp,gas	931.33	J/mol×K	838.44	Calculated Property
Cp,gas	972.63	J/mol×K	919.22	Calculated Property
Cp,gas	1007.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027352; 0.0001294]	Pa×s	[346.22; 601.44]	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			-1.30912e+01
Coefficient B			2.48920e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			346.22
Temperature range, max.			601.44
η	0.0027352	Pa×s	346.22	Calculated Property
η	0.0015871	Pa×s	374.58	Calculated Property
η	0.0009942	Pa×s	402.94	Calculated Property
η	0.0006624	Pa×s	431.29	Calculated Property
η	0.0004639	Pa×s	459.65	Calculated Property
η	0.0003387	Pa×s	488.01	Calculated Property
η	0.0002559	Pa×s	516.37	Calculated Property
η	0.0001991	Pa×s	544.72	Calculated Property
η	0.0001588	Pa×s	573.08	Calculated Property
η	0.0001294	Pa×s	601.44	Calculated Property

Similar Compounds

Find more compounds similar to Pentadecanoic acid, butyl ester.

Sources

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

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