Chemical Properties of 1,3-Hexanediol (CAS 21531-91-9)

InChI

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

InChI Key

AVIYEYCFMVPYST-UHFFFAOYSA-N

Formula

C6H14O2

SMILES

CCCC(O)CCO

Molecular Weight¹

118.17

CAS

21531-91-9

• 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).
• 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	0.7262		Relay (1.0) Calculated Property
ΔfG°	-276.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-476.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.95	kJ/mol	Joback Calculated Property
ΔvapH°	77.65	kJ/mol	Relay (1.0) Calculated Property
IE	9.94	eV	Relay (1.0) Calculated Property
log10WS	-0.11		Relay (1.0) Calculated Property
logPoct/wat	0.530		Crippen Calculated Property
McVol	107.140	ml/mol	McGowan Calculated Property
Pc	3896.50	kPa	Joback Calculated Property
Inp	[892.00; 892.00]
Inp	892.00		NIST
Inp	892.00		NIST
Tboil	489.78	K	Relay (1.0) Calculated Property
Tc	670.80	K	Relay (1.0) Calculated Property
Tfus	259.80	K	Relay (1.0) Calculated Property
Vc	0.399	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[255.37; 302.40]	J/mol×K	[520.60; 680.76]
Cp,gas	255.37	J/mol×K	520.60	Joback Calculated Property
Cp,gas	264.02	J/mol×K	547.29	Joback Calculated Property
Cp,gas	272.33	J/mol×K	573.99	Joback Calculated Property
Cp,gas	280.32	J/mol×K	600.68	Joback Calculated Property
Cp,gas	287.99	J/mol×K	627.37	Joback Calculated Property
Cp,gas	295.34	J/mol×K	654.07	Joback Calculated Property
Cp,gas	302.40	J/mol×K	680.76	Joback Calculated Property
η	[0.0000740; 0.2498961]	Pa×s	[264.02; 520.60]
η	0.2498961	Pa×s	264.02	Joback Calculated Property
η	0.0251069	Pa×s	306.78	Joback Calculated Property
η	0.0044260	Pa×s	349.55	Joback Calculated Property
η	0.0011391	Pa×s	392.31	Joback Calculated Property
η	0.0003828	Pa×s	435.07	Joback Calculated Property
η	0.0001564	Pa×s	477.84	Joback Calculated Property
η	0.0000740	Pa×s	520.60	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[393.52; 517.53]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.79147e+01
Coefficient B			-5.48388e+03
Coefficient C			-8.24160e+01
Temperature range, min.			393.52
Temperature range, max.			517.53
Pvap	1.33	kPa	393.52	Calculated Property
Pvap	2.82	kPa	407.30	Calculated Property
Pvap	5.60	kPa	421.08	Calculated Property
Pvap	10.54	kPa	434.86	Calculated Property
Pvap	18.92	kPa	448.64	Calculated Property
Pvap	32.57	kPa	462.41	Calculated Property
Pvap	53.97	kPa	476.19	Calculated Property
Pvap	86.42	kPa	489.97	Calculated Property
Pvap	134.19	kPa	503.75	Calculated Property
Pvap	202.64	kPa	517.53	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Hexanediol.

Sources

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

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