Chemical Properties of 1,5-Pentanediol, 3-methyl- (CAS 4457-71-0)

InChI

InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3

InChI Key

SXFJDZNJHVPHPH-UHFFFAOYSA-N

Formula

C6H14O2

SMILES

CC(CCO)CCO

Molecular Weight¹

118.17

CAS

4457-71-0

Other Names

• 1,5-dihydroxy-3-methylpentane
• 3-methyl-1,5-pentanediol
• 3-methylpentane-1,5-diol

• 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.
• 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	0.7183		Relay (1.0) Calculated Property
ΔfG°	-276.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-477.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.95	kJ/mol	Joback Calculated Property
ΔvapH°	85.30	kJ/mol	Relay (1.0) Calculated Property
IE	9.76	eV	Relay (1.0) Calculated Property
log10WS	-0.50		Relay (1.0) Calculated Property
logPoct/wat	0.387		Crippen Calculated Property
McVol	107.140	ml/mol	McGowan Calculated Property
Pc	3896.50	kPa	Joback Calculated Property
Inp	[1060.00; 1060.00]
Inp	1060.00		NIST
Inp	1060.00		NIST
Tboil	484.53	K	Relay (1.0) Calculated Property
Tc	694.08	K	Relay (1.0) Calculated Property
Tfus	236.57	K	Relay (1.0) Calculated Property
Vc	0.367	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[157.45; 366.75]	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			6.33400e+00
Coefficient B			6.47720e-01
Coefficient C			-3.66600e-04
Coefficient D			7.93000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	157.45	J/mol×K	273.00	Calculated Property
Cp,gas	193.11	J/mol×K	353.78	Calculated Property
Cp,gas	225.08	J/mol×K	434.56	Calculated Property
Cp,gas	253.62	J/mol×K	515.33	Calculated Property
Cp,gas	278.97	J/mol×K	596.11	Calculated Property
Cp,gas	301.39	J/mol×K	676.89	Calculated Property
Cp,gas	321.13	J/mol×K	757.67	Calculated Property
Cp,gas	338.44	J/mol×K	838.44	Calculated Property
Cp,gas	353.56	J/mol×K	919.22	Calculated Property
Cp,gas	366.75	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.2498961; 0.0001598]	Pa×s	[264.02; 476.72]	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			-1.78718e+01
Coefficient B			4.35240e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			264.02
Temperature range, max.			476.72
η	0.2498961	Pa×s	264.02	Calculated Property
η	0.0644998	Pa×s	287.65	Calculated Property
η	0.0204489	Pa×s	311.29	Calculated Property
η	0.0076241	Pa×s	334.92	Calculated Property
η	0.0032374	Pa×s	358.55	Calculated Property
η	0.0015283	Pa×s	382.18	Calculated Property
η	0.0007874	Pa×s	405.82	Calculated Property
η	0.0004364	Pa×s	429.45	Calculated Property
η	0.0002572	Pa×s	453.08	Calculated Property
η	0.0001598	Pa×s	476.72	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[404.24; 514.37]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.98222e+01
Coefficient B			-6.21393e+03
Coefficient C			-8.61410e+01
Temperature range, min.			404.24
Temperature range, max.			514.37
Pvap	1.33	kPa	404.24	Calculated Property
Pvap	2.75	kPa	416.48	Calculated Property
Pvap	5.38	kPa	428.71	Calculated Property
Pvap	10.06	kPa	440.95	Calculated Property
Pvap	18.04	kPa	453.19	Calculated Property
Pvap	31.15	kPa	465.42	Calculated Property
Pvap	51.98	kPa	477.66	Calculated Property
Pvap	84.09	kPa	489.90	Calculated Property
Pvap	132.23	kPa	502.13	Calculated Property
Pvap	202.64	kPa	514.37	Calculated Property

Similar Compounds

Find more compounds similar to 1,5-Pentanediol, 3-methyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Partial molar volumes of organic solutes in water. XXV. Branched aliphatic diols at temperatures (298 to 573) K and pressures up to 30 MPa
• Partial Molar Volumes and Partial Molar Isentropic Compressions of Selected Branched Diols at Infinite Dilution in Water at Temperatures T = (278 to 318) K and Atmospheric Pressure
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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