Chemical Properties of 3-Pentanol, 3-ethyl- (CAS 597-49-9)

InChI

InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3

InChI Key

XKIRHOWVQWCYBT-UHFFFAOYSA-N

Formula

C7H16O

SMILES

CCC(O)(CC)CC

Molecular Weight¹

116.20

CAS

597-49-9

Other Names

• 3-Aethyl-pentanol-(3)
• 3-Ethyl-3-hydroxypentane
• 3-ethyl-3-pentanol
• 3-ethylpentan-3-ol
• Ethyl-3 pentanol-3
• Triethylmethanol
• triethylcarbinol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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.
• I : Polar retention indices.
• c_sound,fluid : Speed of sound in fluid (m/s).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-372.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.56	kJ/mol	Joback Calculated Property
ΔvapH°	57.30 ± 0.20	kJ/mol	NIST
IE	9.44	eV	Relay (1.0) Calculated Property
log10WS	[-0.85; -0.85]
log10WS	-0.85		Aq. Solubility Prediction
log10WS	-0.85		Estimated Solubility
logPoct/wat	1.948		Crippen Calculated Property
McVol	115.360	ml/mol	McGowan Calculated Property
Pc	3159.72	kPa	Joback Calculated Property
Inp	[836.00; 866.00]
Inp	853.00		NIST
Inp	851.00		NIST
Inp	863.00		NIST
Inp	853.00		NIST
Inp	847.00		NIST
Inp	836.00		NIST
Inp	866.00		NIST
Inp	853.00		NIST
Inp	853.00		NIST
Inp	853.00		NIST
Inp	866.00		NIST
Inp	843.00		NIST
Inp	836.00		NIST
Inp	851.00		NIST
I	[1183.00; 1212.00]
I	1212.00		NIST
I	1208.00		NIST
I	1205.00		NIST
I	1183.00		NIST
I	1183.00		NIST
I	1196.00		NIST
Tboil	[410.15; 416.30]	K
Tboil	415.65 ± 4.00	K	NIST
Tboil	414.15 ± 3.00	K	NIST
Tboil	416.15 ± 3.00	K	NIST
Tboil	415.65 ± 3.00	K	NIST
Tboil	415.15 ± 3.00	K	NIST
Tboil	Outlier 410.15 ± 5.00	K	NIST
Tboil	416.00 ± 3.00	K	NIST
Tboil	414.65 ± 3.00	K	NIST
Tboil	414.15 ± 3.00	K	NIST
Tboil	415.25 ± 2.00	K	NIST
Tboil	414.65 ± 3.00	K	NIST
Tboil	416.30 ± 1.00	K	NIST
Tboil	413.15 ± 3.00	K	NIST
Tboil	413.65 ± 3.00	K	NIST
Tboil	414.15 ± 3.00	K	NIST
Tboil	414.15 ± 3.00	K	NIST
Tc	606.39	K	Relay (1.0) Calculated Property
Tfus	[258.95; 260.81]	K
Tfus	259.40	K	Calorimetric and FTIR study of selected aliphatic heptanols
Tfus	260.40	K	Aq. Solubility Prediction
Tfus	260.81 ± 0.20	K	NIST
Tfus	258.95 ± 0.50	K	NIST

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[250.39; 312.34]	J/mol×K	[448.51; 618.48]
Cp,gas	250.39	J/mol×K	448.51	Joback Calculated Property
Cp,gas	262.01	J/mol×K	476.84	Joback Calculated Property
Cp,gas	273.08	J/mol×K	505.17	Joback Calculated Property
Cp,gas	283.62	J/mol×K	533.50	Joback Calculated Property
Cp,gas	293.67	J/mol×K	561.82	Joback Calculated Property
Cp,gas	303.23	J/mol×K	590.15	Joback Calculated Property
Cp,gas	312.34	J/mol×K	618.48	Joback Calculated Property
Cp,liquid	353.91	J/mol×K	298.15	NIST
η	[0.0002207; 0.0985996]	Pa×s	[231.89; 448.51]
η	0.0985996	Pa×s	231.89	Joback Calculated Property
η	0.0179763	Pa×s	267.99	Joback Calculated Property
η	0.0049095	Pa×s	304.10	Joback Calculated Property
η	0.0017661	Pa×s	340.20	Joback Calculated Property
η	0.0007730	Pa×s	376.30	Joback Calculated Property
η	0.0003910	Pa×s	412.41	Joback Calculated Property
η	0.0002207	Pa×s	448.51	Joback Calculated Property
ΔvapH	[51.30; 55.20]	kJ/mol	[362.00; 362.50]
ΔvapH	55.20	kJ/mol	362.00	NIST
ΔvapH	51.30	kJ/mol	362.50	NIST
Pvap	[0.05; 1.01]	kPa	[275.30; 311.20]
Pvap	0.05	kPa	275.30	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.07	kPa	278.40	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.09	kPa	281.30	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.12	kPa	284.30	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.16	kPa	287.30	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.20	kPa	290.30	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.26	kPa	293.30	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.32	kPa	296.30	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.41	kPa	299.30	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.52	kPa	302.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.66	kPa	305.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.81	kPa	308.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	1.01	kPa	311.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	414.20	K	99.10	NIST

Datasets

Speed of sound, m/s

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Speed of sound, m/s - Liquid
303.15	100.00	1269.7
303.15	10000.00	1326.5
303.15	20000.00	1379.5
303.15	30000.00	1429.1
303.15	40000.00	1474.3
303.15	50000.00	1515.9
303.15	60000.00	1556.7
303.15	70000.00	1594.7
303.15	80000.00	1632.3
303.15	90000.00	1667.3
303.15	100000.00	1700.2
313.15	100.00	1229.3
313.15	10000.00	1289.3
313.15	20000.00	1346.0
313.15	30000.00	1393.8
313.15	40000.00	1440.8
313.15	50000.00	1484.5
313.15	60000.00	1526.0
313.15	70000.00	1564.6
313.15	80000.00	1602.2
313.15	90000.00	1638.3
313.15	100000.00	1672.4
323.15	100.00	1189.8
323.15	10000.00	1255.2
323.15	20000.00	1311.9
323.15	30000.00	1364.3
323.15	40000.00	1412.8
323.15	50000.00	1459.0
323.15	60000.00	1500.7
323.15	70000.00	1541.0
323.15	80000.00	1580.4
323.15	90000.00	1616.9
323.15	100000.00	1651.3
333.15	100.00	1152.4
333.15	10000.00	1217.3
333.15	20000.00	1277.4
333.15	30000.00	1330.3
333.15	40000.00	1379.9
333.15	50000.00	1426.5
333.15	60000.00	1470.6
333.15	70000.00	1511.0
333.15	80000.00	1550.1
333.15	90000.00	1587.4
333.15	100000.00	1622.8
343.15	100.00	1113.0
343.15	10000.00	1180.3
343.15	20000.00	1241.1
343.15	30000.00	1297.2
343.15	40000.00	1349.5
343.15	50000.00	1396.0
343.15	60000.00	1441.1
343.15	70000.00	1482.7
343.15	80000.00	1522.0
343.15	90000.00	1560.4
343.15	100000.00	1596.4
353.15	100.00	1073.7
353.15	10000.00	1144.0
353.15	20000.00	1207.5
353.15	30000.00	1264.4
353.15	40000.00	1317.4
353.15	50000.00	1366.0
353.15	60000.00	1411.1
353.15	70000.00	1454.8
353.15	80000.00	1494.6
353.15	90000.00	1533.6
353.15	100000.00	1570.4
363.15	100.00	1034.6
363.15	10000.00	1107.3
363.15	20000.00	1172.7
363.15	30000.00	1232.5
363.15	40000.00	1286.4
363.15	50000.00	1336.4
363.15	60000.00	1383.4
363.15	70000.00	1427.4
363.15	80000.00	1467.9
363.15	90000.00	1507.1
363.15	100000.00	1544.3
373.15	100.00	994.7
373.15	10000.00	1072.0
373.15	20000.00	1139.6
373.15	30000.00	1200.6
373.15	40000.00	1256.3
373.15	50000.00	1307.4
373.15	60000.00	1354.2
373.15	70000.00	1400.0
373.15	80000.00	1440.9
373.15	90000.00	1481.4
373.15	100000.00	1519.4
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[316.87; 438.20]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.58447e+01
Coefficient B			-3.95755e+03
Coefficient C			-6.24770e+01
Temperature range, min.			316.87
Temperature range, max.			438.20
Pvap	1.33	kPa	316.87	Calculated Property
Pvap	2.92	kPa	330.35	Calculated Property
Pvap	5.92	kPa	343.83	Calculated Property
Pvap	11.27	kPa	357.31	Calculated Property
Pvap	20.26	kPa	370.79	Calculated Property
Pvap	34.69	kPa	384.28	Calculated Property
Pvap	56.88	kPa	397.76	Calculated Property
Pvap	89.77	kPa	411.24	Calculated Property
Pvap	136.94	kPa	424.72	Calculated Property
Pvap	202.66	kPa	438.20	Calculated Property

Similar Compounds

Find more compounds similar to 3-Pentanol, 3-ethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Calorimetric and FTIR study of selected aliphatic heptanols
• Study of the volumetric properties of weakly associated alcohols by means of high-pressure speed of sound measurements
• Effect of Isomerism on the Liquid-Liquid Phase Behavior of Mixtures of 1-Alkyl-3-methylimidazolium Bis((trifluoromethyl)sulfonyl)amide Ionic Liquids with Heptanol
• Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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