Chemical Properties of 1-Butanol, 3-methyl-, benzoate (CAS 94-46-2)

InChI

InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChI Key

MLLAPOCBLWUFAP-UHFFFAOYSA-N

Formula

C12H16O2

SMILES

CC(C)CCOC(=O)c1ccccc1

Molecular Weight¹

192.25

CAS

94-46-2

Other Names

• 1-(3-Methyl)butyl benzoate
• 1-Butanol, 3-methyl-, 1-benzoate
• 3-Methyl-1-butyl benzoate
• 3-Methylbutyl benzoate
• Benzoic acid isoamyl ester
• Benzoic acid, 1-(3-methyl)butyl ester
• Benzoic acid, 3-methylbutyl ester
• Benzoic acid, isopentyl ester
• Isoamyl benzoate
• Isopentyl alcohol, benzoate
• Isopentyl benzoate
• NSC 9284

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-73.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-304.56	kJ/mol	Joback Calculated Property
ΔfusH°	20.14	kJ/mol	Joback Calculated Property
ΔvapH°	53.35	kJ/mol	Joback Calculated Property
log10WS	-3.15		Crippen Calculated Property
logPoct/wat	2.889		Crippen Calculated Property
McVol	163.620	ml/mol	McGowan Calculated Property
Pc	2537.93	kPa	Joback Calculated Property
Inp	[1402.00; 1463.00]
Inp	1418.00		NIST
Inp	1418.20		NIST
Inp	1419.00		NIST
Inp	1414.00		NIST
Inp	1428.00		NIST
Inp	1417.00		NIST
Inp	1425.00		NIST
Inp	1434.00		NIST
Inp	Outlier 1455.00		NIST
Inp	Outlier 1463.00		NIST
Inp	1441.00		NIST
Inp	1430.00		NIST
Inp	1411.00		NIST
Inp	1424.00		NIST
Inp	1412.00		NIST
Inp	1419.00		NIST
Inp	1421.00		NIST
Inp	1425.00		NIST
Inp	1438.00		NIST
Inp	1409.00		NIST
Inp	1436.00		NIST
Inp	1441.80		NIST
Inp	1430.00		NIST
Inp	1415.00		NIST
Inp	1437.00		NIST
Inp	1402.00		NIST
Inp	1413.00		NIST
Inp	1414.00		NIST
Inp	1441.00		NIST
Inp	1429.00		NIST
Inp	1439.00		NIST
Inp	1439.00		NIST
Inp	1430.00		NIST
Inp	1421.00		NIST
Inp	1425.00		NIST
Inp	1438.00		NIST
Inp	1415.00		NIST
I	[1891.00; 1944.00]
I	1929.00		NIST
I	1911.00		NIST
I	1913.00		NIST
I	1925.00		NIST
I	1944.00		NIST
I	1895.00		NIST
I	1891.00		NIST
I	1938.00		NIST
I	1904.00		NIST
I	1924.00		NIST
I	1914.00		NIST
I	1921.00		NIST
I	1916.00		NIST
I	1928.00		NIST
I	1930.00		NIST
I	1932.00		NIST
I	1894.00		NIST
I	1937.00		NIST
I	1937.00		NIST
I	1921.00		NIST
I	1916.00		NIST
I	1895.00		NIST
I	1914.00		NIST
Tboil	[535.15; 535.50]	K
Tboil	535.50 ± 0.50	K	NIST
Tboil	535.15 ± 2.00	K	NIST
Tc	786.80	K	Joback Calculated Property
Tfus	308.58	K	Joback Calculated Property
Vc	0.618	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[394.41; 474.82]	J/mol×K	[576.49; 786.80]
Cp,gas	394.41	J/mol×K	576.49	Joback Calculated Property
Cp,gas	409.96	J/mol×K	611.54	Joback Calculated Property
Cp,gas	424.63	J/mol×K	646.59	Joback Calculated Property
Cp,gas	438.42	J/mol×K	681.64	Joback Calculated Property
Cp,gas	451.37	J/mol×K	716.69	Joback Calculated Property
Cp,gas	463.49	J/mol×K	751.74	Joback Calculated Property
Cp,gas	474.82	J/mol×K	786.80	Joback Calculated Property
η	[0.0001725; 0.0029260]	Pa×s	[308.58; 576.49]
η	0.0029260	Pa×s	308.58	Joback Calculated Property
η	0.0013546	Pa×s	353.23	Joback Calculated Property
η	0.0007455	Pa×s	397.88	Joback Calculated Property
η	0.0004628	Pa×s	442.54	Joback Calculated Property
η	0.0003136	Pa×s	487.19	Joback Calculated Property
η	0.0002268	Pa×s	531.84	Joback Calculated Property
η	0.0001725	Pa×s	576.49	Joback Calculated Property
ΔvapH	[51.60; 56.00]	kJ/mol	[440.00; 446.50]
ΔvapH	51.60	kJ/mol	440.00	NIST
ΔvapH	56.00	kJ/mol	446.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[394.45; 566.39]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.83771e+01
Coefficient B			-8.08880e+03
Coefficient C			5.27020e+01
Temperature range, min.			394.45
Temperature range, max.			566.39
Pvap	1.33	kPa	394.45	Calculated Property
Pvap	2.80	kPa	413.55	Calculated Property
Pvap	5.54	kPa	432.66	Calculated Property
Pvap	10.41	kPa	451.76	Calculated Property
Pvap	18.69	kPa	470.87	Calculated Property
Pvap	32.19	kPa	489.97	Calculated Property
Pvap	53.44	kPa	509.08	Calculated Property
Pvap	85.80	kPa	528.18	Calculated Property
Pvap	133.68	kPa	547.29	Calculated Property
Pvap	202.65	kPa	566.39	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butanol, 3-methyl-, benzoate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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