Chemical Properties of 1,3-Propanediol, 2,2-diethyl- (CAS 115-76-4)

InChI

InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3

InChI Key

XRVCFZPJAHWYTB-UHFFFAOYSA-N

Formula

C7H16O2

SMILES

CCC(CC)(CO)CO

Molecular Weight¹

132.20

CAS

115-76-4

Other Names

• 2,2-Diethyl-1,3-propanediol
• 2,2-Diethylpropane-1,3-diol
• 2,2-Diethylpropanediol-1,3
• 2,2-diethylpropanediol
• 3,3-Bis(hydroxymethyl)pentane
• 3,3-Dimethylol pentane
• DEP
• MC 1415
• NSC 12211
• Penderol
• Prenderol
• Prendiol

• 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).
• 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).
• 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°	-262.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-501.02	kJ/mol	Joback Calculated Property
ΔfusH°	14.65	kJ/mol	Joback Calculated Property
ΔvapH°	80.20 ± 0.20	kJ/mol	NIST
log10WS	-1.04		Crippen Calculated Property
logPoct/wat	0.777		Crippen Calculated Property
McVol	121.230	ml/mol	McGowan Calculated Property
Pc	3513.74	kPa	Joback Calculated Property
Tboil	540.69	K	Joback Calculated Property
Tc	705.20	K	Joback Calculated Property
Tfus	[334.50; 398.15]	K
Tfus	398.15 ± 6.00	K	NIST
Tfus	334.70 ± 2.00	K	NIST
Tfus	334.50 ± 0.60	K	NIST
Tfus	334.50 ± 0.50	K	NIST
Vc	0.455	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[302.55; 355.13]	J/mol×K	[540.69; 705.20]
Cp,gas	302.55	J/mol×K	540.69	Joback Calculated Property
Cp,gas	312.41	J/mol×K	568.11	Joback Calculated Property
Cp,gas	321.81	J/mol×K	595.53	Joback Calculated Property
Cp,gas	330.76	J/mol×K	622.94	Joback Calculated Property
Cp,gas	339.28	J/mol×K	650.36	Joback Calculated Property
Cp,gas	347.40	J/mol×K	677.78	Joback Calculated Property
Cp,gas	355.13	J/mol×K	705.20	Joback Calculated Property
η	[0.0000577; 0.0841554]	Pa×s	[292.71; 540.69]
η	0.0841554	Pa×s	292.71	Joback Calculated Property
η	0.0117921	Pa×s	334.04	Joback Calculated Property
η	0.0025471	Pa×s	375.37	Joback Calculated Property
η	0.0007456	Pa×s	416.70	Joback Calculated Property
η	0.0002724	Pa×s	458.03	Joback Calculated Property
η	0.0001176	Pa×s	499.36	Joback Calculated Property
η	0.0000577	Pa×s	540.69	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[392.72; 532.68]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.64598e+01
Coefficient B			-5.02281e+03
Coefficient C			-8.21380e+01
Temperature range, min.			392.72
Temperature range, max.			532.68
Pvap	1.33	kPa	392.72	Calculated Property
Pvap	2.88	kPa	408.27	Calculated Property
Pvap	5.81	kPa	423.82	Calculated Property
Pvap	11.02	kPa	439.37	Calculated Property
Pvap	19.81	kPa	454.92	Calculated Property
Pvap	33.98	kPa	470.48	Calculated Property
Pvap	55.91	kPa	486.03	Calculated Property
Pvap	88.66	kPa	501.58	Calculated Property
Pvap	136.03	kPa	517.13	Calculated Property
Pvap	202.65	kPa	532.68	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Propanediol, 2,2-diethyl-.

Sources

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

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