Chemical Properties of Butanoic acid, octyl ester (CAS 110-39-4)

InChI

InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3

InChI Key

PWLNAUNEAKQYLH-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

CCCCCCCCOC(=O)CCC

Molecular Weight¹

200.32

CAS

110-39-4

Other Names

• butyric acid, octyl ester
• n-Octyl butanoate
• n-octyl butyrate
• n-octyl n-butyrate
• octyl butanoate
• octyl butyrate

• 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).
• P_vap : Vapor 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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6929		Relay (1.0) Calculated Property
ΔfH°gas	-608.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.21	kJ/mol	Joback Calculated Property
ΔvapH°	65.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.49	eV	Relay (1.0) Calculated Property
log10WS	-4.04		Relay (1.0) Calculated Property
logPoct/wat	3.690		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1787.88	kPa	Joback Calculated Property
Inp	[1367.00; 1394.00]
Inp	1387.00		NIST
Inp	1388.00		NIST
Inp	1372.00		NIST
Inp	1377.00		NIST
Inp	1370.00		NIST
Inp	1374.00		NIST
Inp	1372.00		NIST
Inp	1372.00		NIST
Inp	1372.00		NIST
Inp	Outlier 1394.00		NIST
Inp	1375.00		NIST
Inp	1374.00		NIST
Inp	1374.00		NIST
Inp	1373.00		NIST
Inp	Outlier 1391.00		NIST
Inp	1370.00		NIST
Inp	1367.00		NIST
Inp	1374.00		NIST
Inp	1382.00		NIST
Inp	1372.00		NIST
Inp	1374.00		NIST
Inp	1374.00		NIST
Inp	1374.00		NIST
Inp	1373.00		NIST
Inp	1374.00		NIST
Inp	1373.00		NIST
Inp	1382.00		NIST
I	[1597.00; 1624.00]
I	1624.00		NIST
I	1622.00		NIST
I	1602.00		NIST
I	1605.00		NIST
I	1611.00		NIST
I	1623.00		NIST
I	1615.00		NIST
I	1624.00		NIST
I	1624.00		NIST
I	1620.00		NIST
I	1597.00		NIST
I	1623.00		NIST
I	1620.00		NIST
I	1624.00		NIST
I	1602.00		NIST
Tboil	[244.10; 515.40]	K
Tboil	506.00 ± 5.00	K	NIST
Tboil	244.10 ± 0.50	K	NIST
Tboil	515.40 ± 1.50	K	NIST
Tc	690.26	K	Relay (1.0) Calculated Property
Tfus	217.60 ± 0.50	K	NIST
Ttriple	218.00	K	Heat capacities of potential organic phase change materials
Vc	0.733	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	[276.38; 646.53]	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			1.73890e+01
Coefficient B			1.08904e+00
Coefficient C			-5.34400e-04
Coefficient D			7.45000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	276.38	J/mol×K	273.00	Calculated Property
Cp,gas	339.08	J/mol×K	353.78	Calculated Property
Cp,gas	395.84	J/mol×K	434.56	Calculated Property
Cp,gas	446.88	J/mol×K	515.33	Calculated Property
Cp,gas	492.46	J/mol×K	596.11	Calculated Property
Cp,gas	532.80	J/mol×K	676.89	Calculated Property
Cp,gas	568.14	J/mol×K	757.67	Calculated Property
Cp,gas	598.72	J/mol×K	838.44	Calculated Property
Cp,gas	624.77	J/mol×K	919.22	Calculated Property
Cp,gas	646.53	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0250525; 0.0002341]	Pa×s	[217.60; 489.67]	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			-1.20971e+01
Coefficient B			1.83008e+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.			217.60
Temperature range, max.			489.67
η	0.0250525	Pa×s	217.60	Calculated Property
η	0.0089810	Pa×s	247.83	Calculated Property
η	0.0040241	Pa×s	278.06	Calculated Property
η	0.0021105	Pa×s	308.29	Calculated Property
η	0.0012421	Pa×s	338.52	Calculated Property
η	0.0007974	Pa×s	368.75	Calculated Property
η	0.0005475	Pa×s	398.98	Calculated Property
η	0.0003964	Pa×s	429.21	Calculated Property
η	0.0002994	Pa×s	459.44	Calculated Property
η	0.0002341	Pa×s	489.67	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[390.72; 533.04]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.61064e+01
Coefficient B			-4.83744e+03
Coefficient C			-8.49180e+01
Temperature range, min.			390.72
Temperature range, max.			533.04
Pvap	1.33	kPa	390.72	Calculated Property
Pvap	2.90	kPa	406.53	Calculated Property
Pvap	5.87	kPa	422.35	Calculated Property
Pvap	11.16	kPa	438.16	Calculated Property
Pvap	20.06	kPa	453.97	Calculated Property
Pvap	34.38	kPa	469.79	Calculated Property
Pvap	56.45	kPa	485.60	Calculated Property
Pvap	89.28	kPa	501.41	Calculated Property
Pvap	136.55	kPa	517.23	Calculated Property
Pvap	202.66	kPa	533.04	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, octyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Heat capacities of potential organic phase change materials
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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