Chemical Properties of 3-Pentanol, 2,3-dimethyl- (CAS 595-41-5)

InChI

InChI=1S/C7H16O/c1-5-7(4,8)6(2)3/h6,8H,5H2,1-4H3

InChI Key

RFZHJHSNHYIRNE-UHFFFAOYSA-N

Formula

C7H16O

SMILES

CCC(C)(O)C(C)C

Molecular Weight¹

116.20

CAS

595-41-5

Other Names

• 2,3-Dimethyl-3-pentanol
• 2,3-dimethylpentan-3-ol

• ω : Acentric Factor.
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5446		Relay (1.0) Calculated Property
ΔfG°	-128.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-382.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	7.04	kJ/mol	Joback Calculated Property
ΔvapH°	55.80	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-0.85		Aq. Solubility Prediction
logPoct/wat	1.803		Crippen Calculated Property
McVol	115.360	ml/mol	McGowan Calculated Property
Pc	3188.33	kPa	Joback Calculated Property
Inp	[824.00; 824.00]
Inp	824.00		NIST
Inp	824.00		NIST
Inp	824.00		NIST
I	[1218.00; 1249.00]
I	1223.00		NIST
I	1249.00		NIST
I	1218.00		NIST
I	1223.00		NIST
I	1218.00		NIST
Tboil	[409.00; 412.90]	K
Tboil	412.90	K	NIST
Tboil	410.65 ± 3.00	K	NIST
Tboil	412.85 ± 1.00	K	NIST
Tboil	409.00 ± 3.00	K	NIST
Tc	596.10	K	Relay (1.0) Calculated Property
Tfus	240.84	K	Relay (1.0) Calculated Property
Vc	0.409	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[164.71; 401.14]	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			-2.43390e+01
Coefficient B			8.34580e-01
Coefficient C			-5.62400e-04
Coefficient D			1.53300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	164.71	J/mol×K	273.00	Calculated Property
Cp,gas	207.32	J/mol×K	353.78	Calculated Property
Cp,gas	244.71	J/mol×K	434.56	Calculated Property
Cp,gas	277.37	J/mol×K	515.33	Calculated Property
Cp,gas	305.79	J/mol×K	596.11	Calculated Property
Cp,gas	330.44	J/mol×K	676.89	Calculated Property
Cp,gas	351.82	J/mol×K	757.67	Calculated Property
Cp,gas	370.41	J/mol×K	838.44	Calculated Property
Cp,gas	386.69	J/mol×K	919.22	Calculated Property
Cp,gas	401.14	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.2459675; 0.0002564]	Pa×s	[216.89; 435.39]	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			-1.50847e+01
Coefficient B			2.96751e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			216.89
Temperature range, max.			435.39
η	0.2459675	Pa×s	216.89	Calculated Property
η	0.0620444	Pa×s	241.17	Calculated Property
η	0.0201348	Pa×s	265.45	Calculated Property
η	0.0078905	Pa×s	289.72	Calculated Property
η	0.0035741	Pa×s	314.00	Calculated Property
η	0.0018139	Pa×s	338.28	Calculated Property
η	0.0010081	Pa×s	362.56	Calculated Property
η	0.0006031	Pa×s	386.84	Calculated Property
η	0.0003834	Pa×s	411.11	Calculated Property
η	0.0002564	Pa×s	435.39	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[315.50; 436.22]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54423e+01
Coefficient B			-3.68918e+03
Coefficient C			-7.20670e+01
Temperature range, min.			315.50
Temperature range, max.			436.22
Pvap	1.33	kPa	315.50	Calculated Property
Pvap	2.94	kPa	328.91	Calculated Property
Pvap	6.00	kPa	342.33	Calculated Property
Pvap	11.44	kPa	355.74	Calculated Property
Pvap	20.58	kPa	369.15	Calculated Property
Pvap	35.19	kPa	382.57	Calculated Property
Pvap	57.57	kPa	395.98	Calculated Property
Pvap	90.54	kPa	409.39	Calculated Property
Pvap	137.56	kPa	422.81	Calculated Property
Pvap	202.65	kPa	436.22	Calculated Property

Similar Compounds

Find more compounds similar to 3-Pentanol, 2,3-dimethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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